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

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thalianol

MNXM4843 is deprecated and here replaced by MNXM736999
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM736999
reference	chebi:52317
formula	C₃₀H₅₀O
global charge	0
mol weight	426.729
InChIKey	DGAGPZOBTQYNRE-VMSIWEJCSA-N
InChI	InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1
SMILES	CC(C)=CCC/C(C)=C/CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C

MNX internals

InChI (mnx)	InChI=1/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1
SMILES (mnx)	[CH3:1][C:21]([CH3:2])=[CH:11][CH2:9][CH2:12]/[C:22]([CH3:3])=[CH:13]/[CH2:10][CH2:14][C@@H:23]([CH3:4])[C@@:29]1([CH3:7])[CH2:19][CH2:17][C:25]2=[C:24]1[CH2:15][CH2:16][C@H:26]1[C:28]([CH3:5])([CH3:6])[C@@H:27]([OH:31])[CH2:18][CH2:20][C@:30]21[CH3:8]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:52317 chebi:52317 lipidmaps:LMPR0106240002 lipidmapsM:LMPR0106240002 DGAGPZOBTQYNRE-VMSIWEJCSA-N	thalianol (13R,14R,17E)-podioda-8,17,21-trien-3beta-ol (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol (3S,13S,14R)-malabarica-8,17,21-trien-3-ol
seed.compound:cpd21074 seedM:cpd21074 DGAGPZOBTQYNRE-VMSIWEJCSA-N	Thalianol (13R,14R,17E)-podioda-8,17,21-trien-3beta-ol (3S,13S, 3R)-malabarica-8,17,21-trien-3-ol (obsolete) thalianol
metacyc.compound:Ginsenosides metacycM:Ginsenosides DGAGPZOBTQYNRE-VMSIWEJCSA-N	a ginsenoside a panaxoside
metacyc.compound:Oleanonic-acid-type-ginsenosides metacycM:Oleanonic-acid-type-ginsenosides DGAGPZOBTQYNRE-VMSIWEJCSA-N	an oleanonic-acid-type saponin ginsenoside
metacyc.compound:CPD-10263 metacycM:CPD-10263 DGAGPZOBTQYNRE-VMSIWEJCSA-N	thalianol (13R,14R,17E)-podioda-8,17,21-trien-3beta-ol (3S,13S, 3R)-malabarica-8,17,21-trien-3-ol (obsolete)
chebi:58888 seedM:M_cpd21074	secondary/obsolete/fantasy identifier