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

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ergosterol

	Properties	Image
MNX_ID	MNXM741449
reference	chebi:16933
formula	C₂₈H₄₄O
global charge	0
mol weight	396.659
InChIKey	DNVPQKQSNYMLRS-APGDWVJJSA-N
InChI	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
SMILES	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
SMILES (mnx)	[CH3:1][CH:18]([CH3:2])[C@@H:19]([CH3:3])/[CH:7]=[CH:8]/[C@@H:20]([CH3:4])[C@H:24]1[CH2:11][CH2:12][C@H:25]2[C:23]3=[CH:10][CH:9]=[C:21]4[CH2:17][C@@H:22]([OH:29])[CH2:13][CH2:15][C@:27]4([CH3:5])[C@H:26]3[CH2:14][CH2:16][C@:28]12[CH3:6]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	33
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16933 chebi:16933 DNVPQKQSNYMLRS-APGDWVJJSA-N	ergosterol (22E)-ergosta-5,7,22-trien-3beta-ol (22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol ERGOSTEROL Ergosterol Provitamin D2
bigg.metabolite:ergst biggM:ergst vmhM:erg vmhmetabolite:erg DNVPQKQSNYMLRS-APGDWVJJSA-N	Ergosterol
hmdb:HMDB0000878 DNVPQKQSNYMLRS-APGDWVJJSA-N	Ergosterol (1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol (22E,24R)-Ergosta-5,7,22-trien-3beta-ol (22E,24S)-24-Methylcholesta-5,7,22-trien-3b-ol (22E,24S)-24-Methylcholesta-5,7,22-trien-3beta-ol (24R)-Ergosta-5,7,22-trien-3beta-ol (3beta,22E)-Ergosta-5,7,22-trien-3-ol (3beta,22E)-ergosta-5,7,22-trien-3-ol 24-Methylcholesta-5,7,22-trien-3beta-ol 24R-Methylcholesta-5,7,22E-trien-3beta-ol 24alpha-Methyl-22E-dehydrocholesterol 24alpha-methyl-22E-dehydrocholesterol 3beta-Hydroxyergosta-5,7,22-triene 3beta-hydroxyergosta-5,7,22-triene D2, Pro-vitamin Ergosterin Lumisterol Pro vitamin D2 Pro-vitamin D2 Provitamin D Provitamin D 2 Provitamin D2
kegg.compound:C01694 keggC:C01694 DNVPQKQSNYMLRS-APGDWVJJSA-N	Ergosterol (3beta,22E)-Ergosta-5,7,22-trien-3-ol Provitamin D2
lipidmaps:LMST01030093 lipidmapsM:LMST01030093 DNVPQKQSNYMLRS-APGDWVJJSA-N	Ergosterol O ST 28:3 ergosta-5,7,22E-trien-3beta-ol
sabiork.compound:5736 sabiorkM:5736 DNVPQKQSNYMLRS-APGDWVJJSA-N	Ergosterol Provitamin D2
seed.compound:cpd01170 seedM:cpd01170 DNVPQKQSNYMLRS-APGDWVJJSA-N	Ergosterol Provitamin D2 ergosterol ergst provitamin D2
SLM:000000326 slm:000000326 DNVPQKQSNYMLRS-APGDWVJJSA-N	ergosterol
metacyc.compound:ERGOSTEROL metacycM:ERGOSTEROL DNVPQKQSNYMLRS-APGDWVJJSA-N	ergosterol provitamin D2
hmdb:HMDB00878 chebi:14214 chebi:23942 chebi:42264 chebi:4825 biggM:M_ergst keggC:M_C01694 seedM:M_cpd01170 vmhM:M_erg	secondary/obsolete/fantasy identifier