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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:09:58 UTC

Update Date

2023-02-21 17:17:51 UTC

HMDB ID

HMDB0012925

Secondary Accession Numbers

HMDB12925

Metabolite Identification

Common Name

Dehydrospermidine

Description

Dehydrospermidine belongs to the class of organic compounds known as shiff bases. These are aldimines where the nitrogen atom of the aldimine group is linked to an alkyl or aryl group. Dehydrospermidine has been detected, but not quantified in, several different foods, such as pasta, common sages (Salvia officinalis), bog bilberries (Vaccinium uliginosum), common wheats (Triticum aestivum), and yellow wax beans (Phaseolus vulgaris). This could make dehydrospermidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dehydrospermidine.

Structure

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

COMPND    HMDB0060275
HETATM    1  N1  UNL     1       4.256   1.113  -0.108  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.021  -0.217  -0.618  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.544  -0.458  -0.894  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.824  -0.275   0.425  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.361  -0.487   0.281  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.385  -0.396   1.293  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.812  -0.583   1.257  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.422   0.220   0.117  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.933  -0.044   0.162  1.00  0.00           C  
HETATM   10  N3  UNL     1      -4.566   0.681  -0.883  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.485   1.768  -0.272  1.00  0.00           H  
HETATM   12  H2  UNL     1       5.195   1.472  -0.296  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.628  -0.367  -1.516  1.00  0.00           H  
HETATM   14  H4  UNL     1       4.290  -0.925   0.211  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.148   0.194  -1.674  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.439  -1.509  -1.193  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.255  -0.920   1.191  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.950   0.781   0.781  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.052  -0.716  -0.680  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.991  -1.665   1.094  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.251  -0.271   2.220  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.987  -0.085  -0.833  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.230   1.288   0.286  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.071  -1.142   0.109  1.00  0.00           H  
HETATM   25  H15 UNL     1      -4.344   0.287   1.130  1.00  0.00           H  
HETATM   26  H16 UNL     1      -5.379   1.238  -0.627  1.00  0.00           H  
HETATM   27  H17 UNL     1      -3.974   1.019  -1.639  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6   19
CONECT    6    7
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N,C-Di(3-aminopropyl)-imine	HMDB
N-(4-Aminobutylidene)-N-(3-aminopropyl)amine	HMDB
Dehydrospermidine	ChEBI

Chemical Formula

C₇H₁₇N₃

Average Molecular Weight

143.23

Monoisotopic Molecular Weight

143.142247559

IUPAC Name

(E)-(4-aminobutylidene)(3-aminopropyl)amine

Traditional Name

dehydrospermidine

CAS Registry Number

Not Available

SMILES

NCCC\C=N\CCCN

InChI Identifier

InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+

InChI Key

YAVLYBVKPXLZEQ-UXBLZVDNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as shiff bases. These are aldimines where the nitrogen atom of the aldimine group is linked to an alkyl or aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Imines

Direct Parent

Shiff bases

Alternative Parents

Substituents

Shiff base
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

imine (CHEBI:48007 )

Ontology

Not Available

Ingestion (HMDB: HMDB0060275)

Source

Exogenous

Exogenous (HMDB: HMDB0060275)

Food

Food (HMDB: HMDB0060275)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Endogenous (HMDB: HMDB0060275)

Plant

Animal

Animal (HMDB: HMDB0060275)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.89 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	-1.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	10.37	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.3 m³·mol⁻¹	ChemAxon
Polarizability	17.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	132.147	30932474
DeepCCS	[M-H]-	129.727	30932474
DeepCCS	[M-2H]-	166.173	30932474
DeepCCS	[M+Na]+	141.15	30932474
AllCCS	[M+H]+	132.5	32859911
AllCCS	[M+H-H2O]+	128.7	32859911
AllCCS	[M+NH4]+	136.1	32859911
AllCCS	[M+Na]+	137.1	32859911
AllCCS	[M-H]-	134.8	32859911
AllCCS	[M+Na-2H]-	137.2	32859911
AllCCS	[M+HCOO]-	139.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydrospermidine	NCCC\C=N\CCCN	1933.7	Standard polar	33892256
Dehydrospermidine	NCCC\C=N\CCCN	1351.1	Standard non polar	33892256
Dehydrospermidine	NCCC\C=N\CCCN	1291.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydrospermidine,1TMS,isomer #1	C[Si](C)(C)NCCC/C=N/CCCN	1549.1	Semi standard non polar	33892256
Dehydrospermidine,1TMS,isomer #1	C[Si](C)(C)NCCC/C=N/CCCN	1532.3	Standard non polar	33892256
Dehydrospermidine,1TMS,isomer #1	C[Si](C)(C)NCCC/C=N/CCCN	2542.2	Standard polar	33892256
Dehydrospermidine,1TMS,isomer #2	C[Si](C)(C)NCCC/N=C/CCCN	1548.2	Semi standard non polar	33892256
Dehydrospermidine,1TMS,isomer #2	C[Si](C)(C)NCCC/N=C/CCCN	1535.7	Standard non polar	33892256
Dehydrospermidine,1TMS,isomer #2	C[Si](C)(C)NCCC/N=C/CCCN	2535.0	Standard polar	33892256
Dehydrospermidine,2TMS,isomer #1	C[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C	1687.5	Semi standard non polar	33892256
Dehydrospermidine,2TMS,isomer #1	C[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C	1769.6	Standard non polar	33892256
Dehydrospermidine,2TMS,isomer #1	C[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C	2052.7	Standard polar	33892256
Dehydrospermidine,2TMS,isomer #2	C[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C	1737.8	Semi standard non polar	33892256
Dehydrospermidine,2TMS,isomer #2	C[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C	1784.0	Standard non polar	33892256
Dehydrospermidine,2TMS,isomer #2	C[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C	2512.1	Standard polar	33892256
Dehydrospermidine,2TMS,isomer #3	C[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C	1728.8	Semi standard non polar	33892256
Dehydrospermidine,2TMS,isomer #3	C[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C	1784.7	Standard non polar	33892256
Dehydrospermidine,2TMS,isomer #3	C[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C	2497.7	Standard polar	33892256
Dehydrospermidine,3TMS,isomer #1	C[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C)[Si](C)(C)C	1826.5	Semi standard non polar	33892256
Dehydrospermidine,3TMS,isomer #1	C[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C)[Si](C)(C)C	1974.9	Standard non polar	33892256
Dehydrospermidine,3TMS,isomer #1	C[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C)[Si](C)(C)C	1950.5	Standard polar	33892256
Dehydrospermidine,3TMS,isomer #2	C[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C	1825.5	Semi standard non polar	33892256
Dehydrospermidine,3TMS,isomer #2	C[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C	1974.0	Standard non polar	33892256
Dehydrospermidine,3TMS,isomer #2	C[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C	1948.4	Standard polar	33892256
Dehydrospermidine,4TMS,isomer #1	C[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2064.2	Semi standard non polar	33892256
Dehydrospermidine,4TMS,isomer #1	C[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2145.4	Standard non polar	33892256
Dehydrospermidine,4TMS,isomer #1	C[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1869.4	Standard polar	33892256
Dehydrospermidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN	1764.2	Semi standard non polar	33892256
Dehydrospermidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN	1746.6	Standard non polar	33892256
Dehydrospermidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN	2622.3	Standard polar	33892256
Dehydrospermidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN	1758.2	Semi standard non polar	33892256
Dehydrospermidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN	1743.2	Standard non polar	33892256
Dehydrospermidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN	2614.3	Standard polar	33892256
Dehydrospermidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C(C)(C)C	2108.3	Semi standard non polar	33892256
Dehydrospermidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C(C)(C)C	2137.8	Standard non polar	33892256
Dehydrospermidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C(C)(C)C	2161.3	Standard polar	33892256
Dehydrospermidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C(C)(C)C	2148.6	Semi standard non polar	33892256
Dehydrospermidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C(C)(C)C	2156.5	Standard non polar	33892256
Dehydrospermidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C(C)(C)C	2479.7	Standard polar	33892256
Dehydrospermidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C(C)(C)C	2140.9	Semi standard non polar	33892256
Dehydrospermidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C(C)(C)C	2158.0	Standard non polar	33892256
Dehydrospermidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C(C)(C)C	2470.9	Standard polar	33892256
Dehydrospermidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2500.7	Semi standard non polar	33892256
Dehydrospermidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2511.2	Standard non polar	33892256
Dehydrospermidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2217.1	Standard polar	33892256
Dehydrospermidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2490.9	Semi standard non polar	33892256
Dehydrospermidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2513.3	Standard non polar	33892256
Dehydrospermidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2216.1	Standard polar	33892256
Dehydrospermidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2846.4	Semi standard non polar	33892256
Dehydrospermidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2787.5	Standard non polar	33892256
Dehydrospermidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2249.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrospermidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9100000000-505f9c80a679bd16f771	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrospermidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrospermidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrospermidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Dehydrospermidine 10V, Positive-QTOF	splash10-004l-0900000000-9f8f47dc007df4c19e6e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrospermidine 20V, Positive-QTOF	splash10-00fr-9600000000-06367d77cdd01b7c6c83	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrospermidine 40V, Positive-QTOF	splash10-0abc-9000000000-93ad060b8498d67215a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrospermidine 10V, Negative-QTOF	splash10-0006-1900000000-51b89d56d7db38415184	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrospermidine 20V, Negative-QTOF	splash10-000f-6900000000-9258a0b2252bc240ac7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrospermidine 40V, Negative-QTOF	splash10-00ku-9000000000-a9368da01374c59e3675	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrospermidine 10V, Positive-QTOF	splash10-004l-4900000000-cfcc77aa5e39a02b71da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrospermidine 20V, Positive-QTOF	splash10-06z9-9400000000-b2a87f751e79fa08908c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrospermidine 40V, Positive-QTOF	splash10-05fr-9100000000-fc7c4dba4cc98484fc49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrospermidine 10V, Negative-QTOF	splash10-0006-0900000000-60b227258cd5adcb4e9a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrospermidine 20V, Negative-QTOF	splash10-0006-2900000000-143a555702b61d75b79c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrospermidine 40V, Negative-QTOF	splash10-0006-9000000000-6b1d4b9eefe191bc7cd2	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB029209

KNApSAcK ID

Not Available

Chemspider ID

21865491

KEGG Compound ID

C15853

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

48007

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Dehydrospermidine (HMDB0012925)

MOL for HMDB0012925 (Dehydrospermidine)

3D MOL for HMDB0012925 (Dehydrospermidine)

3D SDF for HMDB0012925 (Dehydrospermidine)

3D-SDF for HMDB0012925 (Dehydrospermidine)

PDB for HMDB0012925 (Dehydrospermidine)

3D PDB for HMDB0012925 (Dehydrospermidine)

SMILES for HMDB0012925 (Dehydrospermidine)

INCHI for HMDB0012925 (Dehydrospermidine)

Structure for HMDB0012925 (Dehydrospermidine)

3D Structure for HMDB0012925 (Dehydrospermidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra