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

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Panaxadiol

	Properties	Image
MNX_ID	MNXM129026
reference	chebi:192043
formula	C₃₀H₅₂O₃
global charge	0
mol weight	460.743
InChIKey	PVLHOJXLNBFHDX-XHJPDDKBSA-N
InChI	InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
SMILES	CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1

MNX internals

InChI (mnx)	InChI=1/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
SMILES (mnx)	[CH3:1][C:25]1([CH3:2])[CH2:13][CH2:9][CH2:14][C@:30]([CH3:8])([C@H:19]2[CH2:10][CH2:16][C@:29]3([CH3:7])[C@@H:24]2[C@H:20]([OH:31])[CH2:18][C@@H:22]2[C@@:27]4([CH3:5])[CH2:15][CH2:12][C@H:23]([OH:32])[C:26]([CH3:3])([CH3:4])[C@@H:21]4[CH2:11][CH2:17][C@:28]23[CH3:6])[O:33]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:192043 chebi:192043 PVLHOJXLNBFHDX-XHJPDDKBSA-N	Panaxadiol (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
hmdb:HMDB0038243 PVLHOJXLNBFHDX-UHFFFAOYSA-N	Panaxadiol 2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,16-diol Ginsengenin II Panaxadiol, (3beta,12beta)-isomer Panaxol
lipidmaps:LMPR0106080019 lipidmapsM:LMPR0106080019 PVLHOJXLNBFHDX-XHJPDDKBSA-N	Panaxadiol 20R,25-Epoxydammarane-3bet3,12beta-diol
hmdb:HMDB38243	secondary/obsolete/fantasy identifier