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
C20H24O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Acyclic diterpenoids [PR010401]

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
Crocetin
KEGG ID
C08588
CHEBI ID
3918
LIPIDBANK ID
VCA1141
PubChem CID
5281232
Cayman ID
24217

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