Crocin
precursor
Showing entry for Crocin
Identification
- PhytoHub ID
- PHUB000354
- Name
- Crocin
- Systematic Name
- Not Available
- 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,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
- 391.2000000000001
- Refractivity
- 233.48580000000015
- Polarizability
- 102.69944030987955
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6786130721304944
- pKa (strongest acidic)
- 11.668685014311508
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 79068
- PubChem
- 5281233
- Chemistry Dashboard
- DTXSID7046172
- MetaboLights
- MTBLC79068
- PeakForestCompound
- 000306
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Saffron | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available