Structure database (LMSD)

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LM IDLMPR0104010020
Common NameCrocetin (W)
Systematic Name8,8'-Diapocarotene-8,8'-dioic acid
Synonyms-
Exact Mass
328.1675 (neutral)    Calculate m/z:
FormulaC20H24O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
LIPIDBANK IDVCA1141
PubChem Compound ID (CID)5281232
InChIKeyPANKHBYNKQNAHN-MQQNZMFNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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)2
4/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
SMILESC/C(/C=C/C=C(\C)/C(O)=O)=C\C=C\C=C(/C)\C=C\C=C(/C)\C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
365.96Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.61Molar
Refractivity
97.72    
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