Marvin  02060616032D          

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M  END
> <ID>
CHEBI:28425

> <NAME>
alpha-carotene

> <DEFINITION>
A cyclic carotene with a ?- and an ?-ring at opposite ends respectively.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10215; CHEBI:22447

> <SYNONYM>
Alpha-carotene; alpha-Carotene; all-trans-alpha-carotene

> <IUPAC_NAME>
beta,epsilon-carotene

> <FORMULA>
C40H56

> <MASS>
536.87264

> <MONOISOTOPIC_MASS>
536.43820

> <CHARGE>
0

> <SMILES>
CC(\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C

> <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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

> <INCHIKEY>
ANVAOWXLWRTKGA-JLTXGRSLSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3227599

> <CAS_REGISTRY_NUMBER>
432-70-2

> <REAXYS_REGISTRY_NUMBER>
2682045

> <CHEMIDPLUS>
432-70-2

> <KEGG_COMPOUND_ACCESSION>
C05433

> <KNAPSACK_ACCESSION>
C00003765

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR01070258

> <PUBMED_CITATION>
23620017; 24169341; 9408998

$$$$