Identification

PhytoHub ID
PHUB000354
Name
Crocin
Synonyms
  • Crocetin digentiobioside
  • Crocin-alpha
CAS Number
Not Available
Average Mass
976.972
Monoisotopic Mass
976.378752941
Chemical Formula
C44H64O24
IUPAC Name
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
InChI Key
SEBIKDIMAPSUBY-RTJKDTQDSA-N
InChI Identifier
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
C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
5.67e-01 g/l
LogS (ALOGPS)
-3.24
LogP (ALOGPS)
-0.02
Hydrogen Acceptors
22
Hydrogen Donors
14
Rotatable Bond Count
20
Polar Surface Area
391.20000000000005
Refractivity
233.48580000000015
Polarizability
99.46760195028446
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.678613072130494
pKa (strongest acidic)
11.668685014311508
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Taxonomy

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
SaffronHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

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