Structure Database (LMSD)

Common Name
Monoanhydroescholtzxanthin
Systematic Name
Synonyms
LM ID
LMPR01070026
Formula
C40H52O
Exact Mass
Calculate m/z
548.401815
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
MSJNXGZSUAPJJA-HRHORWMMSA-N
InChi (Click to copy)
InChI=1S/C40H52O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-28,36,41H,29H2,1-10H3/b16-11+,17-12+,20-13+,21-14+,30-18+,31-19+,32-23+,33-24+,37-25+,38-26+/t36-/m0/s1
SMILES (Click to copy)
C1=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

References

Other Databases

LIPIDBANK ID
VCA0024
PubChem CID
16061193

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 650.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.41
Molar Refractivity 183.11

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Created at
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Updated at
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