Structure Database (LMSD)

Common Name
phenolic phthiocerol
Systematic Name
(3S,4R,9R,11S)-29-(4-hydroxyphenyl)-3-methoxy-4-methylnonacosane-9,11-diol
Synonyms
LM ID
LMFA05000691
Formula
C37H68O4
Exact Mass
Calculate m/z
576.51176
Sum Composition
FOH 37:4;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
GDIGGEUWHKJEEK-IIVMXCGDSA-N
InChi (Click to copy)
InChI=1S/C37H68O4/c1-4-37(41-3)32(2)23-21-22-26-36(40)31-35(39)25-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-33-27-29-34(38)30-28-33/h27-30,32,35-40H,4-26,31H2,1-3H3/t32-,35+,36-,37+/m1/s1
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@@H](OC)CC)C1C=CC(O)=CC=1

Other Databases

CHEBI ID
59237
PubChem CID
45266796

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings 1
Rotatable Bonds 29
Van der Waals Molecular Volume 652.64
Topological Polar Surface Area 69.92
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 11.16
Molar Refractivity 177.19

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Created at
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Updated at
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