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

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artemoin C

	Properties	Image
MNX_ID	MNXM119367
reference	chebi:134012
formula	C₃₅H₆₆O₄
global charge	0
mol weight	550.909
InChIKey	MBDVKGSWKNHBQZ-UHFFFAOYSA-N
InChI	InChI=1S/C35H66O4/c1-3-4-5-6-7-8-9-13-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-11-10-12-15-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3
SMILES	CCCCCCCCCCCCCCC(O)C(O)CCCCCCCCCCCCCCC1=CC(C)OC1=O

MNX internals

InChI (mnx)	InChI=1/C35H66O4/c1-3-4-5-6-7-8-9-13-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-11-10-12-15-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3/t31?,33?,34?
SMILES (mnx)	[CH3:1][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:13][CH2:16][CH2:19][CH2:22][CH2:25][CH2:28][CH:33]([CH:34]([CH2:29][CH2:26][CH2:23][CH2:20][CH2:17][CH2:14][CH2:11][CH2:10][CH2:12][CH2:15][CH2:18][CH2:21][CH2:24][CH2:27][C:32]1=[CH:30][CH:31]([CH3:2])[O:39][C:35]1=[O:38])[OH:37])[OH:36]

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:134012 chebi:134012 MBDVKGSWKNHBQZ-UHFFFAOYSA-N	artemoin C 3-(15,16-Dihydroxytriacontyl)-5-methyl-2(5H)-furanone 3-(15,16-dihydroxytriacontyl)-5-methylfuran-2(5H)-one
hmdb:HMDB0033606 MBDVKGSWKNHBQZ-UHFFFAOYSA-N	Artemoin C 3-(15,16-Dihydroxytriacontyl)-5-methyl-2(5H)-furanone 3-(15,16-dihydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one 3-(15,16-dihydroxytriacontyl)-5-methyl-5H-furan-2-one
hmdb:HMDB33606	secondary/obsolete/fantasy identifier