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

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tanghinin

	Properties	Image
MNX_ID	MNXM109164
reference	chebi:66192
formula	C₃₂H₄₆O₁₀
global charge	0
mol weight	590.71
InChIKey	BTRWTSHCXGFFFL-NNYOWCKQSA-N
InChI	InChI=1S/C32H46O10/c1-16-25(35)26(37-5)27(40-17(2)33)28(39-16)41-20-6-9-29(3)19(13-20)14-23-32(42-23)22(29)8-10-30(4)21(7-11-31(30,32)36)18-12-24(34)38-15-18/h12,16,19-23,25-28,35-36H,6-11,13-15H2,1-5H3/t16-,19-,20-,21+,22+,23-,25-,26+,27-,28-,29-,30+,31+,32+/m0/s1
SMILES	CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H]2O[C@]24[C@@H]3CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]42O)[C@H]1OC(C)=O

MNX internals

InChI (mnx)	InChI=1/C32H46O10/c1-16-25(35)26(37-5)27(40-17(2)33)28(39-16)41-20-6-9-29(3)19(13-20)14-23-32(42-23)22(29)8-10-30(4)21(7-11-31(30,32)36)18-12-24(34)38-15-18/h12,16,19-23,25-28,35-36H,6-11,13-15H2,1-5H3/t16-,19-,20-,21+,22+,23-,25-,26+,27-,28-,29-,30+,31+,32+/m0/s1
SMILES (mnx)	[CH3:1][C@H:16]1[C@H:25]([OH:35])[C@@H:26]([O:37][CH3:5])[C@H:27]([O:40][C:17]([CH3:2])=[O:33])[C@H:28]([O:41][C@H:20]2[CH2:6][CH2:9][C@@:29]3([CH3:3])[C@@H:19]([CH2:13]2)[CH2:14][C@H:23]2[C@@:32]4([C@@H:22]3[CH2:8][CH2:10][C@:30]3([CH3:4])[C@@H:21]([C:18]5=[CH:12][C:24](=[O:34])[O:38][CH2:15]5)[CH2:7][CH2:11][C@@:31]34[OH:36])[O:42]2)[O:39]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:66192 chebi:66192 BTRWTSHCXGFFFL-NNYOWCKQSA-N	tanghinin (3beta,5beta,7beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-7,8-epoxycard-20(22)-enolide 3-((2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopranosyl)oxy)tanghinigenin 3-beta-O-(2'-O-acetyl-alpha-L-thevetosyl)-14beta-hydroxy-7,8-epoxy-5beta-card-20(22)-enolide 3beta-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-5beta,7beta-7,8-epoxycard-20(22)-enolide