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12-oxo-c-LTB3

MNXM150197 is deprecated and here replaced by MNXM729333
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM729333

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	7

formula

C₃₀H₄₅N₃O₁₀S

charge

-2

mass

639.28366

reference

biggM:CE5531

InChIKey

ZFHPYBQKHVEFHO-LECUDPRGSA-L

InChI

InChI=1S/C30H47N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,22-25,35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b8-6-,9-7+,15-10+/t22-,23-,24-,25+/m1/s1

SMILES

CCCCC/C=C\CC(=O)C/C=C/C=C/[C@H](SC[C@@H]([NH+]=C([O-])CC[C@@H]([NH3+])C(=O)[O-])C([O-])=[NH+]CC(=O)[O-])[C@H](O)CCCC(=O)[O-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
bigg.metabolite:CE5531 biggM:CE5531	12-oxo-c-LTB3
hmdb:HMDB0060154	12-Oxo-c-LTB3 (5R,6S,7E,9E,14Z)-6-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid (5R,6S,7E,9E,14Z)-6-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid
hmdb:HMDB60154 biggM:M_CE5531	secondary/obsolete/fantasy identifier