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

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tolypodiol

	Properties	Image
MNX_ID	MNXM113611
reference	chebi:66251
formula	C₂₈H₄₀O₅
global charge	0
mol weight	456.623
InChIKey	NQNQLGPYASRQND-KNFPFGBTSA-N
InChI	InChI=1S/C28H40O5/c1-25(2)11-10-22(30)28(5)20-9-12-27(4)21(26(20,3)15-18(29)23(25)28)14-17-13-16(24(31)32-6)7-8-19(17)33-27/h7-8,13,18,20-23,29-30H,9-12,14-15H2,1-6H3/t18-,20+,21+,22-,23+,26-,27+,28+/m1/s1
SMILES	COC(=O)C1=CC2=C(C=C1)O[C@@]1(C)CC[C@H]3[C@@](C)(C[C@@H](O)[C@H]4C(C)(C)CC[C@@H](O)[C@@]43C)[C@@H]1C2

MNX internals

InChI (mnx)	InChI=1/C28H40O5/c1-25(2)11-10-22(30)28(5)20-9-12-27(4)21(26(20,3)15-18(29)23(25)28)14-17-13-16(24(31)32-6)7-8-19(17)33-27/h7-8,13,18,20-23,29-30H,9-12,14-15H2,1-6H3/t18-,20+,21+,22-,23+,26-,27+,28+/m1/s1
SMILES (mnx)	[CH3:1][C:25]1([CH3:2])[CH2:11][CH2:10][C@@H:22]([OH:30])[C@:28]2([CH3:5])[C@H:20]3[CH2:9][CH2:12][C@@:27]4([CH3:4])[C@@H:21]([CH2:14][C:17]5=[C:19]([CH:8]=[CH:7][C:16]([C:24](=[O:31])[O:32][CH3:6])=[CH:13]5)[O:33]4)[C@:26]3([CH3:3])[CH2:15][C@@H:18]([OH:29])[C@@H:23]12

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:66251 chebi:66251 NQNQLGPYASRQND-KNFPFGBTSA-N	tolypodiol 16,24-Cyclo-D(17a)-homo-21-nor-17a-oxachola-16,20(22),23-triene-23-carboxylic acid, 1,6-dihydroxy-4,4,8-trimethyl-,methyl ester, (1beta,5alpha,6beta)- 1H-Naphtho(2,1-a)xanthene-10-carboxylic acid,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-4,14-dihydroxy-1,1,4a,6a,12b-pentamethyl-, methyl ester,(4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)- methyl (4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-4,14-dihydroxy-1,1,4a,6a,12b-pentamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthene-10-carboxylate