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

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Taccagenin

	Properties	Image
MNX_ID	MNXM130999
reference	chebi:175577
formula	C₂₇H₄₂O₅
global charge	0
mol weight	446.628
InChIKey	ALWIMEGFKSOEQI-UHFFFAOYSA-N
InChI	InChI=1S/C27H42O5/c1-16-23-22(31-27(16)11-10-26(14-28,15-29)32-27)13-21-19-5-4-17-12-18(30)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,28-30H,5-15H2,1-3H3
SMILES	CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC32C)OC12CCC(CO)(CO)O2

MNX internals

InChI (mnx)	InChI=1/C27H42O5/c1-16-23-22(31-27(16)11-10-26(14-28,15-29)32-27)13-21-19-5-4-17-12-18(30)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,28-30H,5-15H2,1-3H3/t16?,18?,19?,20?,21?,22?,23?,24?,25?,27?
SMILES (mnx)	[CH3:1][CH:16]1[CH:23]2[CH:22]([CH2:13][CH:21]3[CH:19]4[CH2:5][CH:4]=[C:17]5[CH2:12][CH:18]([OH:30])[CH2:6][CH2:8][C:24]5([CH3:2])[CH:20]4[CH2:7][CH2:9][C:25]32[CH3:3])[O:31][C:27]12[CH2:11][CH2:10][C:26]([CH2:14][OH:28])([CH2:15][OH:29])[O:32]2

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:175577 chebi:175577 ALWIMEGFKSOEQI-UHFFFAOYSA-N	Taccagenin 5',5'-bis(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol
hmdb:HMDB0034189 ALWIMEGFKSOEQI-UHFFFAOYSA-N	Taccagenin 1-(1,3-Benzodioxol-5-yl)-3-(4-methoxy-5-benzofuranyl)-1,3-propanedione, 9ci 22,25-Epoxyfurost-5-ene-3b,26,27-triol 5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-ol Glabra I
hmdb:HMDB34189	secondary/obsolete/fantasy identifier