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

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Tuberoside

	Properties	Image
MNX_ID	MNXM145133
reference	chebi:172764
formula	C₃₄H₅₆O₈
global charge	0
mol weight	592.814
InChIKey	OHZYISZWOVEBCJ-ATLCLBDSSA-N
InChI	InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-/m0/s1
SMILES	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-/m0/s1
SMILES (mnx)	[CH3:1][CH:18]([CH3:2])[C@@H:19]([CH3:3])/[CH:7]=[CH:8]/[C@@H:20]([CH3:4])[C@H:23]1[CH2:9][CH2:10][C@H:24]2[C:22]3=[CH:15][C@@H:27]([OH:36])[C@@:34]4([OH:40])[CH2:16][C@@H:21]([O:41][C@H:31]5[C@H:30]([OH:39])[C@@H:29]([OH:38])[C@H:28]([OH:37])[C@@H:26]([CH2:17][OH:35])[O:42]5)[CH2:11][CH2:14][C@:33]4([CH3:6])[C@H:25]3[CH2:12][CH2:13][C@:32]12[CH3:5]

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:172764 chebi:172764 OHZYISZWOVEBCJ-ATLCLBDSSA-N	Tuberoside (2R,3R,4S,5S,6R)-2-[[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
hmdb:HMDB0039054 OHZYISZWOVEBCJ-BQYQJAHWSA-N	Tuberoside 2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
hmdb:HMDB39054	secondary/obsolete/fantasy identifier