Structure Database (LMSD)

Common Name
Crocetin
Systematic Name
8,8'-Diapocarotene-8,8'-dioic acid
Synonyms
LM ID
LMPR0104010020
Status
Active
Exact Mass
Calculate m/z
328.16746
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
PANKHBYNKQNAHN-MQQNZMFNSA-N
InChi (Click to copy)
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
SMILES (Click to copy)
C(O)(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(O)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Crocus sativus (#82528)
Magnoliopsida (#3398)
Oxidative remodeling of chromoplast carotenoids: identification of the carotenoid dioxygenase CsCCD and CsZCD genes involved in Crocus secondary metabolite biogenesis.,
Plant Cell, 2003
Pubmed ID: 12509521

Other Databases

Wikipedia
KEGG ID
CHEBI ID
LIPIDBANK ID
VCA1141
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 365.96
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.61
Molar Refractivity 97.72

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Created at
-
Updated at
9th Dec 2020