β-cryptoxanthin

Chemical Formula:

C₄₀H₅₆O

Molecular Weight:

552.882 Daltons

Monoisotopic Mass:

552.4331164197 Daltons

SMILES:

CC(=CC=CC=C(C=CC=C(C=CC1(C(C)(C)CC(CC=1C)O))C)C)C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C

InChI:

1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1

InChIKey:

DMASLKHVQRHNES-FKKUPVFPSA-N

Synonyms

β,β-carotene-3-ol

Databases

MetaCyc: CPD-7409

MetaboLights: MTBLC10362

HMDB: HMDB33844

LIPID MAPS: LMPR01070269

ChemSpider: 4444647

PubChem (CID): 5281235

ChEBI: 10362

KEGG: C08591

Seed: cpd05498

MetaNetX: MNXM1541