Crocin

enlarge

Systematic / IUPAC Name: Bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecahepta enedioate

ID: Reference358

Other Names: α-Crocin;
Gardenia yellow;
Crocin 1;
Crocetin digentiobiose ester;
Crocetin bis(gentiobiosyl) ester ; more

Formula: C44H64O24

Class: Endogenous Metabolites

Spectral Data

Crocin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 154
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 1/8/2015 8:57:30 AM
View Mass Spec Data > >

Identificators

InChI 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
InChI Key SEBIKDIMAPSUBY-RTJKDTQDSA-N
Canonical SMILES C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC1OC(C(C(C1O)O)O)COC2OC(C(C(C2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)OC3OC(C(C(C3O)O)O)COC4OC(C(C(C4O)O)O)CO)\C
CAS 42553651
Splash
Other Names α-Crocin;
Gardenia yellow;
Crocin 1;
Crocetin digentiobiose ester;
Crocetin bis(gentiobiosyl) ester;
Saffron;
All-trans-crocetin di-β-δ-gentiobiosyl ester

In Other Databases

ChEMBL CHEMBL446785
PubChem 5281233
HMDb HMDB02398
ChemIDPlus 042553651
Wikipedia Crocin
ChemSpider 4444645
KEGG C08589; D01030