(Q113949694)

English

(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4R)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

chemical compound

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Statements

instance of

type of chemical entity

0 references

1 reference

600.4178602719999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

(3S,4R,3'R,4'R)-beta,beta-Carotene-3,4,3',4'-tetrol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

beta-carotene-3,4,3'4'-tetrol

1 reference

based on heuristic

inferred from InChI

(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₀H₅₆O₄

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(C=CC=C(C)C=CC1=C(C)C(O)C(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O)C(O)CC1(C)C

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC1=C(C(C[C@H]([C@@H]1O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C([C@H]([C@H](CC2(C)C)O)O)C)\C)\C)/C)/C

1 reference

based on heuristic

inferred from SMILES

Identifiers

InChI

InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36+,37-,38-/m1/s1

1 reference

based on heuristic

inferred from SMILES

InChIKey

BHCRLQHBUDRLQM-JBOPIHFUSA-N

0 references

PubChem CID

163005271

1 reference

matched by identifier from

InChIKey

BHCRLQHBUDRLQM-JBOPIHFUSA-N

LIPID MAPS ID

LMPR01070666

0 references

(Q113949694)

(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4R)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

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