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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 15:12:33 UTC

Update Date

2021-10-13 04:40:42 UTC

HMDB ID

HMDB0003114

Secondary Accession Numbers

HMDB03114

Metabolite Identification

Common Name

Neurosporene

Description

Neurosporene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Thus, neurosporene is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on Neurosporene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02231219382D          

 40 39  0  0  0  0            999 V2000
   21.2312  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0886  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6619  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3744  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5168  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3763  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9455  -18.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3736  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0880  -18.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8051  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5194  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8030  -18.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9475  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0900  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6605  -18.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2325  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9455  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0880  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8051  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8030  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9475  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0900  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6605  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2325  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6600  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8025  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0906  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2331  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5174  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3755  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3750  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5181  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8043  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9462  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9469  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5187  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2318  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6612  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0894  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8037  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 26  2  0  0  0  0
 19 27  2  0  0  0  0
 20 29  2  0  0  0  0
 21 28  2  0  0  0  0
 22 30  2  0  0  0  0
 22 33  1  0  0  0  0
 23 31  2  0  0  0  0
 23 34  1  0  0  0  0
 24 32  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 39  1  0  0  0  0
 32 40  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 39 40  2  0  0  0  0
M  END

HMDB0003114
     RDKit          3D
Neurosporene
 98 97  0  0  0  0  0  0  0  0999 V2000
  -14.1389    2.2270    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3578    0.9141    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4576    0.9637    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2272    2.1769    3.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6795    2.3757    3.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3629    2.3063    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8994    3.2978    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0746    1.3120   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8094    0.0814   -2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1793   -0.4393   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -1.0279   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -1.5110   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -2.1510   -2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5159   -0.0237    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8413    0.9991    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1081    0.7482   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0651    2.3097    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1998    0.3240   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 98  1  0
M  END

  Mrv0541 02231219382D          

 40 39  0  0  0  0            999 V2000
   21.2312  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0886  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6619  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3744  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5168  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3763  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9455  -18.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3736  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.8051  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5194  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8030  -18.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9475  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0900  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2325  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9455  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.8051  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.9475  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6605  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.9469  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5187  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2318  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6612  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0894  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8037  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
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  9 18  1  0  0  0  0
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 17 25  2  0  0  0  0
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 22 33  1  0  0  0  0
 23 31  2  0  0  0  0
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 28 36  1  0  0  0  0
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 33 36  2  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003114

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
ATCICVFRSJQYDV-XILUKMICSA-N

> <FORMULA>
C40H58

> <MOLECULAR_WEIGHT>
538.8885

> <EXACT_MASS>
538.453851856

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
74.17194331874046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
12.293753476

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
196.6894

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neurosporene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003114
     RDKit          3D
Neurosporene
 98 97  0  0  0  0  0  0  0  0999 V2000
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 40 97  1  0
 40 98  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      39.632 -31.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      44.965 -31.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      70.302 -32.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.632 -32.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.298 -32.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      71.636 -31.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.965 -33.648   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.297 -31.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.631 -33.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      74.303 -29.798   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      75.636 -32.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.299 -33.648   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      68.969 -29.798   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      63.635 -29.798   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.633 -33.648   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      58.301 -29.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.965 -32.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.631 -32.108   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      74.303 -31.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.299 -32.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      68.969 -31.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      63.635 -31.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      51.633 -32.108   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.301 -31.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.299 -31.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.965 -31.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      72.969 -32.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      67.635 -32.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      47.632 -31.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      62.301 -32.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.967 -31.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      56.967 -32.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      64.968 -32.108   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.300 -31.338   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      59.634 -32.108   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      66.302 -31.338   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.966 -32.108   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      60.968 -31.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      54.300 -32.108   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      55.634 -31.338   0.000  0.00  0.00           C+0
CONECT    1    5   17                                                       
CONECT    2    4   20                                                       
CONECT    3    6   21                                                       
CONECT    4    2   25                                                       
CONECT    5    1   26                                                       
CONECT    6    3   27                                                       
CONECT    7   17                                                            
CONECT    8   18                                                            
CONECT    9   18                                                            
CONECT   10   19                                                            
CONECT   11   19                                                            
CONECT   12   20                                                            
CONECT   13   21                                                            
CONECT   14   22                                                            
CONECT   15   23                                                            
CONECT   16   24                                                            
CONECT   17    1    7   25                                                  
CONECT   18    8    9   26                                                  
CONECT   19   10   11   27                                                  
CONECT   20    2   12   29                                                  
CONECT   21    3   13   28                                                  
CONECT   22   14   30   33                                                  
CONECT   23   15   31   34                                                  
CONECT   24   16   32   35                                                  
CONECT   25    4   17                                                       
CONECT   26    5   18                                                       
CONECT   27    6   19                                                       
CONECT   28   21   36                                                       
CONECT   29   20   37                                                       
CONECT   30   22   38                                                       
CONECT   31   23   39                                                       
CONECT   32   24   40                                                       
CONECT   33   22   36                                                       
CONECT   34   23   37                                                       
CONECT   35   24   38                                                       
CONECT   36   28   33                                                       
CONECT   37   29   34                                                       
CONECT   38   30   35                                                       
CONECT   39   31   40                                                       
CONECT   40   32   39                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0003114
HETATM    1  C1  UNL     1     -14.139   2.227   1.427  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.358   0.914   1.612  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.586  -0.259   0.762  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.458   0.964   2.569  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.227   2.177   3.364  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.680   2.376   3.328  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.363   2.306   1.844  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.899   3.298   0.904  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.448   1.462   1.455  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.075   1.312  -0.022  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.055   0.551  -0.181  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.326   0.088  -1.347  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.809   0.081  -2.699  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.179  -0.439  -1.122  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.034  -1.028  -1.533  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.067  -1.511  -1.815  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.807  -2.151  -2.226  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.168  -2.803  -3.255  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.135  -2.047  -1.035  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.979  -2.266  -0.446  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.043  -2.444   0.224  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.122  -2.632   0.982  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.377  -2.501   0.394  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.246  -2.105  -1.091  1.00  0.00           C  
HETATM   25  C25 UNL     1       3.631  -2.873   0.879  1.00  0.00           C  
HETATM   26  C26 UNL     1       4.737  -2.411   0.295  1.00  0.00           C  
HETATM   27  C27 UNL     1       6.057  -2.683   0.652  1.00  0.00           C  
HETATM   28  C28 UNL     1       6.996  -1.871   0.078  1.00  0.00           C  
HETATM   29  C29 UNL     1       6.372  -0.794  -0.788  1.00  0.00           C  
HETATM   30  C30 UNL     1       8.417  -2.091   0.012  1.00  0.00           C  
HETATM   31  C31 UNL     1       9.378  -1.418   0.886  1.00  0.00           C  
HETATM   32  C32 UNL     1       9.516  -0.024   1.154  1.00  0.00           C  
HETATM   33  C33 UNL     1       9.841   0.999   0.372  1.00  0.00           C  
HETATM   34  C34 UNL     1      10.108   0.748  -1.042  1.00  0.00           C  
HETATM   35  C35 UNL     1      10.065   2.310   1.025  1.00  0.00           C  
HETATM   36  C36 UNL     1      11.459   2.826   0.699  1.00  0.00           C  
HETATM   37  C37 UNL     1      12.428   1.655   0.887  1.00  0.00           C  
HETATM   38  C38 UNL     1      13.228   1.461  -0.140  1.00  0.00           C  
HETATM   39  C39 UNL     1      14.200   0.324  -0.073  1.00  0.00           C  
HETATM   40  C40 UNL     1      13.330   2.384  -1.304  1.00  0.00           C  
HETATM   41  H1  UNL     1     -15.182   1.904   1.054  1.00  0.00           H  
HETATM   42  H2  UNL     1     -13.640   2.841   0.723  1.00  0.00           H  
HETATM   43  H3  UNL     1     -14.374   2.722   2.384  1.00  0.00           H  
HETATM   44  H4  UNL     1     -12.791  -0.452  -0.010  1.00  0.00           H  
HETATM   45  H5  UNL     1     -14.597  -0.233   0.262  1.00  0.00           H  
HETATM   46  H6  UNL     1     -13.584  -1.153   1.405  1.00  0.00           H  
HETATM   47  H7  UNL     1     -11.817   0.109   2.845  1.00  0.00           H  
HETATM   48  H8  UNL     1     -12.656   3.096   3.065  1.00  0.00           H  
HETATM   49  H9  UNL     1     -12.459   1.969   4.464  1.00  0.00           H  
HETATM   50  H10 UNL     1     -10.437   3.296   3.745  1.00  0.00           H  
HETATM   51  H11 UNL     1     -10.240   1.426   3.758  1.00  0.00           H  
HETATM   52  H12 UNL     1      -9.928   3.929   0.518  1.00  0.00           H  
HETATM   53  H13 UNL     1     -11.160   2.781  -0.057  1.00  0.00           H  
HETATM   54  H14 UNL     1     -11.592   4.015   1.305  1.00  0.00           H  
HETATM   55  H15 UNL     1      -8.962   0.882   2.205  1.00  0.00           H  
HETATM   56  H16 UNL     1      -9.482   1.778  -0.818  1.00  0.00           H  
HETATM   57  H17 UNL     1      -7.752   0.089   0.837  1.00  0.00           H  
HETATM   58  H18 UNL     1      -8.104   1.098  -3.061  1.00  0.00           H  
HETATM   59  H19 UNL     1      -8.765  -0.528  -2.809  1.00  0.00           H  
HETATM   60  H20 UNL     1      -7.082  -0.393  -3.471  1.00  0.00           H  
HETATM   61  H21 UNL     1      -6.053  -0.234   0.102  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.676  -1.440  -0.182  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.484  -1.600  -3.170  1.00  0.00           H  
HETATM   64  H24 UNL     1      -1.898  -3.917  -3.041  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.687  -2.891  -4.246  1.00  0.00           H  
HETATM   66  H26 UNL     1      -1.163  -2.331  -3.485  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.944  -1.519  -0.292  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.353  -2.946  -1.501  1.00  0.00           H  
HETATM   69  H29 UNL     1      -0.751  -2.278   1.362  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.268  -2.861   2.036  1.00  0.00           H  
HETATM   71  H31 UNL     1       2.648  -2.801  -1.767  1.00  0.00           H  
HETATM   72  H32 UNL     1       2.792  -1.109  -1.211  1.00  0.00           H  
HETATM   73  H33 UNL     1       1.211  -1.826  -1.315  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.786  -3.535   1.707  1.00  0.00           H  
HETATM   75  H35 UNL     1       4.532  -1.858  -0.659  1.00  0.00           H  
HETATM   76  H36 UNL     1       6.403  -3.431   1.335  1.00  0.00           H  
HETATM   77  H37 UNL     1       6.017  -1.124  -1.757  1.00  0.00           H  
HETATM   78  H38 UNL     1       7.060   0.036  -1.002  1.00  0.00           H  
HETATM   79  H39 UNL     1       5.598  -0.321  -0.125  1.00  0.00           H  
HETATM   80  H40 UNL     1       8.764  -1.902  -1.071  1.00  0.00           H  
HETATM   81  H41 UNL     1       8.590  -3.224   0.087  1.00  0.00           H  
HETATM   82  H42 UNL     1      10.421  -1.775   0.429  1.00  0.00           H  
HETATM   83  H43 UNL     1       9.476  -2.022   1.885  1.00  0.00           H  
HETATM   84  H44 UNL     1       9.284   0.265   2.260  1.00  0.00           H  
HETATM   85  H45 UNL     1      10.425   1.702  -1.498  1.00  0.00           H  
HETATM   86  H46 UNL     1       9.182   0.480  -1.612  1.00  0.00           H  
HETATM   87  H47 UNL     1      10.943   0.054  -1.206  1.00  0.00           H  
HETATM   88  H48 UNL     1       9.303   3.002   0.633  1.00  0.00           H  
HETATM   89  H49 UNL     1       9.902   2.294   2.124  1.00  0.00           H  
HETATM   90  H50 UNL     1      11.716   3.659   1.379  1.00  0.00           H  
HETATM   91  H51 UNL     1      11.459   3.101  -0.370  1.00  0.00           H  
HETATM   92  H52 UNL     1      12.422   1.082   1.806  1.00  0.00           H  
HETATM   93  H53 UNL     1      14.996   0.461  -0.847  1.00  0.00           H  
HETATM   94  H54 UNL     1      13.651  -0.632  -0.233  1.00  0.00           H  
HETATM   95  H55 UNL     1      14.680   0.286   0.925  1.00  0.00           H  
HETATM   96  H56 UNL     1      13.411   3.417  -0.898  1.00  0.00           H  
HETATM   97  H57 UNL     1      14.351   2.148  -1.749  1.00  0.00           H  
HETATM   98  H58 UNL     1      12.565   2.306  -2.060  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    9    9
CONECT    8   52   53   54
CONECT    9   10   55
CONECT   10   11   11   56
CONECT   11   12   57
CONECT   12   13   14   14
CONECT   13   58   59   60
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   17   63
CONECT   17   18   19   19
CONECT   18   64   65   66
CONECT   19   20   67
CONECT   20   21   21   68
CONECT   21   22   69
CONECT   22   23   23   70
CONECT   23   24   25
CONECT   24   71   72   73
CONECT   25   26   26   74
CONECT   26   27   75
CONECT   27   28   28   76
CONECT   28   29   30
CONECT   29   77   78   79
CONECT   30   31   80   81
CONECT   31   32   82   83
CONECT   32   33   33   84
CONECT   33   34   35
CONECT   34   85   86   87
CONECT   35   36   88   89
CONECT   36   37   90   91
CONECT   37   38   38   92
CONECT   38   39   40
CONECT   39   93   94   95
CONECT   40   96   97   98
END

HMDB0003114
     RDKit          3D
Neurosporene
 98 97  0  0  0  0  0  0  0  0999 V2000
  -14.1389    2.2270    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3578    0.9141    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5858   -0.2591    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4576    0.9637    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2272    2.1769    3.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6795    2.3757    3.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3629    2.3063    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8994    3.2978    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4481    1.4615    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0746    1.3120   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554    0.5508   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    0.0877   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8094    0.0814   -2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1793   -0.4393   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -1.0279   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -1.5110   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -2.1510   -2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -2.8031   -3.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -2.0468   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -2.2659   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -2.4444    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -2.6317    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -2.5006    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -2.1053   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -2.8727    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370   -2.4113    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569   -2.6834    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957   -1.8711    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -0.7940   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4169   -2.0911    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777   -1.4177    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5159   -0.0237    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8413    0.9991    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1081    0.7482   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0651    2.3097    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4589    2.8261    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    1.6545    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2284    1.4606   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1998    0.3240   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    2.3839   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1823    1.9040    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6399    2.8408    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3740    2.7219    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7910   -0.4525   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5972   -0.2329    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5844   -1.1526    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8173    0.1093    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6562    3.0957    3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4586    1.9694    4.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4373    3.2963    3.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2399    1.4257    3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9283    3.9291    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1603    2.7809   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5924    4.0148    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4815    1.7782   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7523    0.0886    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1037    1.0978   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7650   -0.5280   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817   -0.3931   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0534   -0.2341    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -1.4404   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838   -1.5997   -3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -3.9168   -3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -2.8914   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -2.3309   -3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.5185   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.9457   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -2.2776    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -2.8607    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -2.8013   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -1.1094   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -1.8262   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -3.5353    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -1.8578   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027   -3.4311    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   -1.1236   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599    0.0363   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -0.3213   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642   -1.9019   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5897   -3.2243    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4213   -1.7752    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4763   -2.0222    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2837    0.2652    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255    1.7016   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1819    0.4795   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9432    0.0543   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032    3.0023    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9016    2.2936    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7158    3.6593    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4587    3.1007   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4220    1.0823    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9963    0.4611   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511   -0.6318   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6803    0.2857    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4112    3.4169   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513    2.1479   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5648    2.3059   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene	ChEBI
all-trans-Neurosporene	ChEBI
7,8-Dihydro-psi,psi-carotene	HMDB
1,2-Dihydroneurosporene	HMDB
7,8-Dihydro-ψ,ψ-carotene	HMDB
Neurosporin	HMDB
Neurosporene	HMDB

Chemical Formula

C₄₀H₅₈

Average Molecular Weight

538.8885

Monoisotopic Molecular Weight

538.453851856

IUPAC Name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene

Traditional Name

neurosporene

CAS Registry Number

502-64-7

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChI Key

ATCICVFRSJQYDV-XILUKMICSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acyclic carotene (CHEBI:16833 )
C40 isoprenoids (tetraterpenes) (C05431 )
C40 isoprenoids (tetraterpenes) (LMPR01070086 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Breast milk (PMID: 9164160)
Blood (PMID: 9164160)

Cellular substructure

Membrane (HMDB: HMDB0003114)
Extracellular (HMDB: HMDB0003114)

Source

Exogenous

Exogenous (HMDB: HMDB0003114)

Food

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Tropical fruit

Passion fruit (FooDB: FOOD00128)

Fruits (FooDB: FOOD00871)

Gourd

Watermelon (FooDB: FOOD00052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.6e-14 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00037 g/L	ALOGPS
logP	9.28	ALOGPS
logP	12.29	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	196.69 m³·mol⁻¹	ChemAxon
Polarizability	74.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	244.226	31661259
DarkChem	[M-H]-	243.257	31661259
DeepCCS	[M+H]+	245.015	30932474
DeepCCS	[M-H]-	243.119	30932474
DeepCCS	[M-2H]-	276.36	30932474
DeepCCS	[M+Na]+	250.817	30932474
AllCCS	[M+H]+	238.9	32859911
AllCCS	[M+H-H2O]+	237.3	32859911
AllCCS	[M+NH4]+	240.4	32859911
AllCCS	[M+Na]+	240.9	32859911
AllCCS	[M-H]-	230.2	32859911
AllCCS	[M+Na-2H]-	232.3	32859911
AllCCS	[M+HCOO]-	234.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neurosporene	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C	4794.6	Standard polar	33892256
Neurosporene	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C	4204.2	Standard non polar	33892256
Neurosporene	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C	3900.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neurosporene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ri-5602940000-bf2cc6f3e60e428445f3	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 10V, Positive-QTOF	splash10-000i-0332490000-515d1eb1fae1a6114034	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 20V, Positive-QTOF	splash10-0f81-1869610000-0bb0ea7cb03296579370	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 40V, Positive-QTOF	splash10-0159-4569700000-1905f48fc0c6f6422a11	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 10V, Negative-QTOF	splash10-000i-0000090000-05a1c1fab4ff3a30effc	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 20V, Negative-QTOF	splash10-000i-0000090000-e718f4c5b0b03d734f23	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 40V, Negative-QTOF	splash10-05fr-1888690000-fc8cb9f17e8bc0475269	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 10V, Positive-QTOF	splash10-000i-2225980000-b3acccdf5f5f53daadcd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 20V, Positive-QTOF	splash10-004j-1111900000-10f069273134d4726c66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 40V, Positive-QTOF	splash10-067r-0215900000-30ff50f48a0ade6d4f56	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 10V, Negative-QTOF	splash10-000i-0000090000-067f79f838cf3c095cbc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 20V, Negative-QTOF	splash10-000i-0242290000-0de7146807254a4c2099	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurosporene 40V, Negative-QTOF	splash10-0ldi-1502910000-0df1ada4201a1eb98b21	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Breast Milk

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details
Breast Milk	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Neurosporene

METLIN ID

3591

PubChem Compound

5280789

PDB ID

Not Available

ChEBI ID

16833

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1416291

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Takaichi S, Sandmann G, Schnurr G, Satomi Y, Suzuki A, Misawa N: The carotenoid 7,8-dihydro-psi end group can be cyclized by the lycopene cyclases from the bacterium Erwinia uredovora and the higher plant Capsicum annuum. Eur J Biochem. 1996 Oct 1;241(1):291-6. [PubMed:8898919 ]
Khachik F, Beecher GR, Goli MB, Lusby WR, Smith JC Jr: Separation and identification of carotenoids and their oxidation products in the extracts of human plasma. Anal Chem. 1992 Sep 15;64(18):2111-22. [PubMed:1416048 ]
Khachik F, Spangler CJ, Smith JC Jr, Canfield LM, Steck A, Pfander H: Identification, quantification, and relative concentrations of carotenoids and their metabolites in human milk and serum. Anal Chem. 1997 May 15;69(10):1873-81. [PubMed:9164160 ]
Bernstein PS, Khachik F, Carvalho LS, Muir GJ, Zhao DY, Katz NB: Identification and quantitation of carotenoids and their metabolites in the tissues of the human eye. Exp Eye Res. 2001 Mar;72(3):215-23. [PubMed:11180970 ]

Showing metabocard for Neurosporene (HMDB0003114)

MOL for HMDB0003114 (Neurosporene)

3D MOL for HMDB0003114 (Neurosporene)

3D SDF for HMDB0003114 (Neurosporene)

3D-SDF for HMDB0003114 (Neurosporene)

PDB for HMDB0003114 (Neurosporene)

3D PDB for HMDB0003114 (Neurosporene)

SMILES for HMDB0003114 (Neurosporene)

INCHI for HMDB0003114 (Neurosporene)

Structure for HMDB0003114 (Neurosporene)

3D Structure for HMDB0003114 (Neurosporene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra