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

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cafestol

	Properties	Image
MNX_ID	MNXM45185
reference	chebi:3291
formula	C₂₀H₂₈O₃
global charge	0
mol weight	316.441
InChIKey	DNJVYWXIDISQRD-HWUKTEKMSA-N
InChI	InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
SMILES	C[C@@]12CCC3=C(C=CO3)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3

MNX internals

InChI (mnx)	InChI=1/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
SMILES (mnx)	[CH3:1][C@@:18]12[CH2:7][CH2:5][C:16]3=[C:14]([CH:6]=[CH:9][O:23]3)[C@H:15]1[CH2:4][CH2:8][C@@:19]13[CH2:10][C@@H:13]([CH2:2][CH2:3][C@@H:17]21)[C@:20]([CH2:12][OH:21])([OH:22])[CH2:11]3

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:3291 chebi:3291 DNJVYWXIDISQRD-HWUKTEKMSA-N	cafestol (-)-cafestol (1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0(1,13).0(4,12).0(5,9)]nonadeca-5(9),6-dien-17-ol
kegg.compound:C09066 keggC:C09066 DNJVYWXIDISQRD-HWUKTEKMSA-N	Cafestol
hmdb:HMDB0035710 DNJVYWXIDISQRD-UHFFFAOYSA-N	Cafestol 17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-17-ol Cafesterol Coffeol
seed.compound:cpd05962 seedM:cpd05962 DNJVYWXIDISQRD-HWUKTEKMSA-N	Cafestol CCRIS 1518 cafesterol cafestol
metacyc.compound:CPD-16466 metacycM:CPD-16466 DNJVYWXIDISQRD-HWUKTEKMSA-N	cafestol CCRIS 1518 cafesterol
hmdb:HMDB35710 keggC:M_C09066 seedM:M_cpd05962	secondary/obsolete/fantasy identifier