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

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sclareol

MNXM4821 is deprecated and here replaced by MNXM736950
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM736950
reference	chebi:9053
formula	C₂₀H₃₆O₂
global charge	0
mol weight	308.506
InChIKey	XVULBTBTFGYVRC-HHUCQEJWSA-N
InChI	InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
SMILES	C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O

MNX internals

InChI (mnx)	InChI=1/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
SMILES (mnx)	[CH2:1]=[CH:7][C@@:18]([CH3:4])([CH2:13][CH2:9][C@@H:16]1[C@@:19]2([CH3:5])[CH2:12][CH2:8][CH2:11][C:17]([CH3:2])([CH3:3])[C@@H:15]2[CH2:10][CH2:14][C@@:20]1([CH3:6])[OH:22])[OH:21]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:9053 chebi:9053 XVULBTBTFGYVRC-HHUCQEJWSA-N	sclareol (13R)-Labd-14-ene-8,13-diol (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol
kegg.compound:C09183 keggC:C09183 XVULBTBTFGYVRC-HHUCQEJWSA-N	Sclareol (13R)-Labd-14-ene-8alpha,13-diol
seed.compound:cpd06079 seedM:cpd06079 XVULBTBTFGYVRC-HHUCQEJWSA-N	Sclareol (13R)-Labd-14-ene-8alpha,13-diol labd-14-ene-8,13-diol sclareol
lipidmaps:LMPR0104030010 lipidmapsM:LMPR0104030010 XVULBTBTFGYVRC-HHUCQEJWSA-N	Sclareol (13R)-Labd-14-ene-8alpha,13beta-diol (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol
metacyc.compound:CPD-10110 metacycM:CPD-10110 XVULBTBTFGYVRC-HHUCQEJWSA-N	sclareol labd-14-ene-8,13-diol
keggC:M_C09183 seedM:M_cpd06079	secondary/obsolete/fantasy identifier