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

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gypsogenin

MNXM55804 is deprecated and here replaced by MNXM738190
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM738190
reference	chebi:140467
formula	C₃₀H₄₅O₄
global charge	-1
mol weight	469.686
InChIKey	QMHCWDVPABYZMC-MYPRUECHSA-M
InChI	InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,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)[C@@H]5CC[C@]43C)[C@@H]2C1

MNX internals

InChI (mnx)	InChI=1/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,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:33])[OH:34])[CH2:16][CH2:14][C@:28]3([CH3:5])[C:19](=[CH:7][CH2:8][C@@H:22]4[C@@:26]5([CH3:3])[CH2:11][CH2:10][C@H:23]([OH:32])[C@@:27]([CH3:4])([CH:18]=[O:31])[C@@H:21]5[CH2:9][CH2:12][C@:29]43[CH3:6])[C@@H:20]2[CH2:17]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:140467 chebi:140467 QMHCWDVPABYZMC-MYPRUECHSA-M	gypsogenin (3beta)-3-hydroxy-23-oxoolean-12-en-28-oate 3beta-hydroxy-23-oxoolean-12-en-28-oate gypsogenin(1-)
kegg.compound:C08950 keggC:C08950 QMHCWDVPABYZMC-MYPRUECHSA-N	Gypsogenin
seed.compound:cpd05846 seedM:cpd05846 QMHCWDVPABYZMC-MYPRUECHSA-M	Gypsogenin 3beta-hydroxy-23-oxoolean-12-en-28-oic acid Gypsophilasapogenin albasapogenin astrantiagenin D githagenin gypsogenin
CHEBI:5580 chebi:5580 lipidmaps:LMPR0106150010 lipidmapsM:LMPR0106150010 QMHCWDVPABYZMC-MYPRUECHSA-N	gypsogenin 3beta-hydroxy-23-oxoolean-12-en-28-oic acid Albsapogenin Astrantiagenin D Githagenin Gypsogenin Gypsophilasapogenin Gypsophilasaponin Saponin-gypsophila
metacyc.compound:CPD-9470 metacycM:CPD-9470 QMHCWDVPABYZMC-NJMHOMCLSA-M	gypsogenin 3beta-hydroxy-23-oxoolean-12-en-28-oic acid Gypsophilasapogenin albasapogenin astrantiagenin D githagenin
keggC:M_C08950 seedM:M_cpd05846	secondary/obsolete/fantasy identifier