MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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gypsogenate

MNXM105490 is deprecated and here replaced by MNXM726326
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM726326
reference	chebi:140468
formula	C₃₀H₄₄O₅
global charge	-2
mol weight	484.677
InChIKey	PAIBKVQNJKUVCE-JUENUIDLSA-L
InChI	InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/p-2/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
SMILES	CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1

MNX internals

InChI (mnx)	InChI=1/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
SMILES (mnx)	[CH3:1][C:25]1([CH3:2])[CH2:13][CH2:15][C@:30]2([C:24](=[O:34])[OH:35])[CH2:16][CH2:14][C@:27]3([CH3:4])[C:18](=[CH:7][CH2:8][C@@H:20]4[C@@:26]5([CH3:3])[CH2:11][CH2:10][C@H:22]([OH:31])[C@@:29]([CH3:6])([C:23](=[O:32])[OH:33])[C@@H:21]5[CH2:9][CH2:12][C@:28]43[CH3:5])[C@@H:19]2[CH2:17]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:140468 chebi:140468 PAIBKVQNJKUVCE-JUENUIDLSA-L	gypsogenate (3beta)-3-hydroxyolean-12-ene-23,28-dioate 3beta-hydroxyolean-12-ene-23,28-dioate gypsogenate(2-)
lipidmaps:LMPR0106150032 lipidmapsM:LMPR0106150032 PAIBKVQNJKUVCE-JUENUIDLSA-N	Gypsogenic acid 3beta-hydroxyolean-12-ene-23,28-dioic acid
metacyc.compound:CPD-9474 metacycM:CPD-9474 seed.compound:cpd25696 seedM:cpd25696 PAIBKVQNJKUVCE-ZOLGAAHRSA-L	gypsogenate gypsogenic acid
CHEBI:71531 chebi:71531 PAIBKVQNJKUVCE-JUENUIDLSA-N	gypsogenic acid (3beta)-3-hydroxyolean-12-ene-23,28-dioic acid acanjapogenin G gypsogeninic acid
seedM:M_cpd25696	secondary/obsolete/fantasy identifier