LIPID MAPS

Structure Database (LMSD)

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Common Name

Crocin

Systematic Name

Digentiobiosyl-8,8'-diapocarotene-8,8'-dioate

Synonyms

Crocin 1
Crocetin A
Crocin A
Digentiobiosyl-Crocetin
Gardenia Yellow

LM ID

LMPR01071054

Formula

C₄₄H₆₄O₂₄

Exact Mass

Calculate m/z

976.37876

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Comments

Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Crocus sativus (#82528)

Magnoliopsida (#3398)

Pflanzenfarbstoffe XV. Der Zucker des α-Crocins,
Helv Chim Acta, 1929

DOI: 10.1002/hlca.192901201103

String Representations

InChiKey (Click to copy)

SEBIKDIMAPSUBY-RTJKDTQDSA-N

InChi (Click to copy)

InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1

SMILES (Click to copy)

C(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1