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

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ent-manool

	Properties	Image
MNX_ID	MNXM98208
reference	chebi:76948
formula	C₂₀H₃₄O
global charge	0
mol weight	290.491
InChIKey	CECREIRZLPLYDM-LFGUQSLTSA-N
InChI	InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m1/s1
SMILES	C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C

MNX internals

InChI (mnx)	InChI=1/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m1/s1
SMILES (mnx)	[CH2:1]=[CH:7][C@:19]([CH3:5])([CH2:14][CH2:11][C@@H:16]1[C:15](=[CH2:2])[CH2:9][CH2:10][C@@H:17]2[C:18]([CH3:3])([CH3:4])[CH2:12][CH2:8][CH2:13][C@@:20]12[CH3:6])[OH:21]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:76948 chebi:76948 CECREIRZLPLYDM-LFGUQSLTSA-N	ent-manool (13S)-ent-manool (3S)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol ent-labda-8(17),14-dien-13R-ol
metacyc.compound:CPD-14032 metacycM:CPD-14032 seed.compound:cpd24132 seedM:cpd24132 CECREIRZLPLYDM-LFGUQSLTSA-N	ent-manool
seedM:M_cpd24132	secondary/obsolete/fantasy identifier