(Q63409266)

English

(3E,5E,7E,9E,11E,13E,15E)-1-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

1-[2,3-Dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one

1 reference

based on heuristic

inferred from SMILES

mass

598.402210208 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₀H₅₄O₄

0 references

canonical SMILES

O=C(C(=CC=CC(=CC=CC=C(C=CC=C(C#CC1=C(C)CC(O)CC1(C)C)C)C)C)C)CC2(OC(CC(=O)C)CC2C)C

0 references

isomeric SMILES

C[C@@H]1C[C@@H](O[C@@]1(C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C)CC(=O)C

0 references

found in taxon

Corbicula japonica

1 reference

stated in

Carotenoids in three species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam).

Corbicula sandai

1 reference

stated in

Carotenoids in three species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam).

Crassostrea gigas

3 references

stated in

Crassostreaxanthins A and B, novel marine carotenoids from the oyster

stated in

Crassostreaxanthins A and B, novel marine carotenoids from the oyster

stated in

Structures of five new carotenoids from the oyster Crassostrea gigas

Meretrix petechialis

1 reference

stated in

Carotenoids in clams, Ruditapes philippinarum and Meretrix petechialis

Identifiers

InChI

InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1

0 references

InChIKey

KFNGKYUGHHQDEE-AXWOCEAUSA-N

0 references

PubChem CID

23428096

1 reference

matched by identifier from

InChIKey

KFNGKYUGHHQDEE-AXWOCEAUSA-N

ChEBI ID

181915

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1

1 reference

MassBank accession ID

MSBNK-Kyoto_Univ-CA000034

0 references

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

retrieved

15 January 2022

InChIKey

KFNGKYUGHHQDEE-AXWOCEAUSA-N

(Q63409266)

(3E,5E,7E,9E,11E,13E,15E)-1-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one

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