Structure database (LMSD)

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LM IDLMPR01070026
Common NameMonoanhydroescholtzxanthin
Systematic Name-
Synonyms-
Exact Mass
548.4018 (neutral)    Calculate m/z:
FormulaC40H52O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0024
PubChem CID16061193
InChIKeyMSJNXGZSUAPJJA-HRHORWMMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H52O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-1
7-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-28,36,41H,29H2,1-1
0H3/b16-11+,17-12+,20-13+,21-14+,30-18+,31-19+,32-23+,33-24+,37-25+,38-26+/t36-/
m0/s1
SMILESC1=C(C)/C(=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C2\C(C)(C)C=CC=C\
2C)/C(C)(C)C[C@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings2Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
650.31Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP11.41Molar
Refractivity
183.11