Met009308: 4-Ketonostoxanthin 3-sulfate

Metabolite Information

Name

4-Ketonostoxanthin 3-sulfate

IUPAC Name

sodium;[(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl] sulfate

Molecular Formula

C40H53NaO8S

Molecular Weight

716.9

Exact Mass

716.3358841

SMILES

CC1=C(C(C(C(C1)OS(=O)(=O)[O-])O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(C(C2(C)C)O)O)C)C)C.[Na+]

InChIKey

JKJZJRPRODXSEA-RVNWIQJRSA-M

InChI

InChI=1S/C40H54O8S.Na/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)36(42)38(44)40(33,9)10;/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47);/q;+1/p-1/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+;/t34-,36-,37+,38+;/m1./s1