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

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16-alpha-hydroxygypsogenate-28-beta-D-glucoside

MNXM14018 is deprecated and here replaced by MNXM728303
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM728303
reference	metacycM:CPD-9477
formula	C₃₆H₅₅O₁₁
global charge	-1
mol weight	663.825
InChIKey	HLXPBKFHRUAJIQ-IJOZASFTSA-M
InChI	InChI=1S/C36H56O11/c1-31(2)13-14-36(30(45)47-28-27(42)26(41)25(40)20(17-37)46-28)19(15-31)18-7-8-21-32(3)11-10-23(38)35(6,29(43)44)22(32)9-12-33(21,4)34(18,5)16-24(36)39/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/p-1/t19?,20?,21?,22?,23-,24?,25+,26-,27-,28?,32+,33+,34+,35-,36+/m0/s1
SMILES	CC1(C)CC[C@]2(C(=O)OC3OC(CO)[C@@H](O)[C@H](O)[C@@H]3O)C(O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])C5CC[C@]43C)C2C1

MNX internals

InChI (mnx)	InChI=1/C36H56O11/c1-31(2)13-14-36(30(45)47-28-27(42)26(41)25(40)20(17-37)46-28)19(15-31)18-7-8-21-32(3)11-10-23(38)35(6,29(43)44)22(32)9-12-33(21,4)34(18,5)16-24(36)39/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/t19?,20?,21?,22?,23-,24?,25+,26-,27-,28?,32+,33+,34+,35-,36+/m0/s1
SMILES (mnx)	[CH3:1][C:31]1([CH3:2])[CH2:13][CH2:14][C@@:36]2([C:30](=[O:45])[O:47][CH:28]3[C@@H:27]([OH:42])[C@@H:26]([OH:41])[C@H:25]([OH:40])[CH:20]([CH2:17][OH:37])[O:46]3)[CH:19]([CH2:15]1)[C:18]1=[CH:7][CH2:8][CH:21]3[C@@:32]4([CH3:3])[CH2:11][CH2:10][C@H:23]([OH:38])[C@@:35]([CH3:6])([C:29](=[O:43])[OH:44])[CH:22]4[CH2:9][CH2:12][C@@:33]3([CH3:4])[C@:34]1([CH3:5])[CH2:16][CH:24]2[OH:39]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-9477 metacycM:CPD-9477 HLXPBKFHRUAJIQ-IJOZASFTSA-M	16-alpha-hydroxygypsogenate-28-beta-D-glucoside 16-alpha--hydroxygypsogenic acid-28-beta-D-glucoside
seed.compound:cpd25699 seedM:cpd25699 HLXPBKFHRUAJIQ-IJOZASFTSA-M	16-alpha--hydroxygypsogenic acid-28-beta-D-glucoside 16-alpha-hydroxygypsogenate-28-beta-D-glucoside
seedM:M_cpd25699	secondary/obsolete/fantasy identifier