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Neocasomorphin

Properties

Image

Occurences in reactions

MNX_ID

MNXM158695

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	3

formula

C₃₅H₅₁N₆O₁₀

charge

-1

mass

715.36722

reference

biggM:CE2916

InChIKey

OFSHRWCWYJBWJP-CMAHKSKVSA-M

InChI

InChI=1S/C35H52N6O10/c1-5-20(4)29(35(50)51)39-31(46)26-9-7-17-41(26)34(49)24(14-15-27(43)44)37-32(47)28(19(2)3)38-30(45)25-8-6-16-40(25)33(48)23(36)18-21-10-12-22(42)13-11-21/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51)/p-1/t20-,23+,24+,25+,26+,28-,29-/m0/s1

SMILES

CC[C@H](C)[C@H]([NH+]=C([O-])[C@H]1CCCN1C(=O)[C@@H](CCC(=O)[O-])[NH+]=C([O-])[C@@H]([NH+]=C([O-])[C@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)[O-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
bigg.metabolite:CE2916 biggM:CE2916	Neocasomorphin
hmdb:HMDB0060164	Neocasomorphin (4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-5-[(2S)-2-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid (4S)-4-{[(2S)-2-({[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-5-[(2S)-2-{[(1S,2S)-1-carboxy-2-methylbutyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoate L-Tyrosyl-L-prolyl-L-valyl-L-alpha-glutamyl-L-prolyl-L-isoleucine
hmdb:HMDB60164 biggM:M_CE2916	secondary/obsolete/fantasy identifier