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

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all-trans-beta-carotene

	Properties	Image
MNX_ID	MNXM1108250
reference	chebi:17579
formula	C₄₀H₅₆
global charge	0
mol weight	536.888
InChIKey	OENHQHLEOONYIE-JLTXGRSLSA-N
InChI	InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
SMILES	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1

MNX internals

InChI (mnx)	InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
SMILES (mnx)	[CH3:1][C:31](=[CH:17]\[CH:11]=[CH:12]\[CH:18]=[C:32]([CH3:2])\[CH:20]=[CH:14]\[CH:22]=[C:34]([CH3:4])\[CH:26]=[CH:28]\[C:38]1=[C:36]([CH3:6])[CH2:24][CH2:16][CH2:30][C:40]1([CH3:9])[CH3:10])/[CH:19]=[CH:13]/[CH:21]=[C:33]([CH3:3])/[CH:25]=[CH:27]/[C:37]1=[C:35]([CH3:5])[CH2:23][CH2:15][CH2:29][C:39]1([CH3:7])[CH3:8]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	71
in models (compartimentalized)	16

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-5164389 reactomeM:R-ALL-5164389 reactome:R-ALL-975643 reactomeM:R-ALL-975643 CHEBI:17579 chebi:17579 OENHQHLEOONYIE-JLTXGRSLSA-N	all-trans-beta-carotene 1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene) BETA-CAROTENE beta,beta-carotene beta-Carotene beta-Karotin beta-carotene
bigg.metabolite:caro biggM:caro OENHQHLEOONYIE-JLTXGRSLSA-N	Beta-Carotene
lipidmaps:LMPR01070001 lipidmapsM:LMPR01070001 OENHQHLEOONYIE-JLTXGRSLSA-N	Beta-carotene
SLM:000000432 slm:000000432 OENHQHLEOONYIE-BCPKVEETSA-N	all-trans-beta-carotene
kegg.drug:D03101 keggD:D03101 OENHQHLEOONYIE-JLTXGRSLSA-N	beta Carotene (USP) Betacarotene (INN) Solatene (TN)
sabiork.compound:5998 sabiorkM:5998 OENHQHLEOONYIE-JLTXGRSLSA-N	beta-Carotene
hmdb:HMDB0000561 OENHQHLEOONYIE-JLTXGRSLSA-N	beta-Carotene (all-e)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis (all-e)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethyl-cyclohexene 1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene) 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene 3m Brand OF betacarotene BellaCarotin BetaVit Betacarotene Betacarotene 3m brand Betacarotene hermal brand Betacarotene marlyn brand Betacarotene merck brand Betacarotene roche brand Betacarotene solgar brand Carotaben Carotene base 80S Carotene, beta FOOD Orange 5 Hermal brand OF betacarotene KPMK Lucaratin Lucarotin Lurotin Marlyn brand OF betacarotene Max caro Max-caro MaxCaro Merck brand OF betacarotene Provatene Provatenol Roche brand OF betacarotene Rovimix b-carotene Serlabo Solatene Solgar brand OF betacarotene Vetoron all-e-b-Carotene all-epsilon-beta-Carotene all-trans-b-Carotene all-trans-beta-Carotene all-trans-beta-carotene b Carotene b-Carotene b-Karotin beta Carotene beta carotene beta-Karotin beta-carotene beta-karotin
kegg.compound:C02094 keggC:C02094 OENHQHLEOONYIE-JLTXGRSLSA-N	beta-Carotene all-trans-beta-Carotene
seed.compound:cpd01420 seedM:cpd01420 OENHQHLEOONYIE-JLTXGRSLSA-N	beta-Carotene all-trans-beta-Carotene all-trans-beta-carotene beta,beta-carotene beta-carotene
vmhM:caro vmhmetabolite:caro OENHQHLEOONYIE-JLTXGRSLSA-N	beta-carotene 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
metacyc.compound:CPD1F-129 metacycM:CPD1F-129 OENHQHLEOONYIE-JLTXGRSLSA-N	beta-carotene all-trans-beta-carotene beta,beta-carotene
hmdb:HMDB00561 chebi:10355 chebi:12392 chebi:22834 chebi:40987 biggM:M_caro keggC:M_C02094 keggD:M_D03101 seedM:M_cpd01420 vmhM:M_caro	secondary/obsolete/fantasy identifier