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Isoarborinol

PropertiesImage
MNX_IDMNXM57806 Image of MNXM57806
referencechebi:80835
formulaC30H50O
global charge0
mol weight426.729
InChIKeyVWYANPOOORUCFJ-MBVQSDBHSA-N
InChIInChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1
SMILESCC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C
MNX internals
InChI (mnx)InChI=1/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 Image of MNXM57806
SMILES (mnx)[CH3:1][CH:19]([CH3:2])[C@@H:20]1[CH2:9][CH2:12][C@H:24]2[C@@:28]1([CH3:6])[CH2:17][CH2:18][C@@:29]1([CH3:7])[C@@H:22]3[CH2:10][CH2:11][C@H:23]4[C:26]([CH3:3])([CH3:4])[C@@H:25]([OH:31])[CH2:14][CH2:15][C@:27]4([CH3:5])[C:21]3=[CH:13][CH2:16][C@:30]21[CH3:8]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:80835
chebi:80835
kegg.compound:C16973
keggC:C16973
lipidmaps:LMPR0106200009
lipidmapsM:LMPR0106200009
VWYANPOOORUCFJ-MBVQSDBHSA-N 		Isoarborinol

seed.compound:cpd17244
seedM:cpd17244
VWYANPOOORUCFJ-MBVQSDBHSA-N 		Isoarborinol
(+)-isoarborinol
(3S,3aS,5aS,9R,11aS,13aR)-3-Isopropyl-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol
3beta-arborinol
D:C-friedo-B':A'-neogammacer-9(11)-en-3-ol, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-
arborinol B
isoarborinol

metacyc.compound:CPD-15243
metacycM:CPD-15243
VWYANPOOORUCFJ-MBVQSDBHSA-N 		isoarborinol
(+)-isoarborinol
(3S,3aS,5aS,9R,11aS,13aR)-3-Isopropyl-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol
3beta-arborinol
D:C-friedo-B':A'-neogammacer-9(11)-en-3-ol, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-
arborinol B

keggC:M_C16973
seedM:M_cpd17244 		secondary/obsolete/fantasy identifier