Structure Database (LMSD)

Common Name
(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21R,22R)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid
Systematic Name
(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21R,22R)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid
Synonyms
LM ID
LMFA01160009
Formula
C87H172O4
Exact Mass
Calculate m/z
1281.32556
Sum Composition
FA 87:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Mycolic acids [FA0116]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
VQIFBMCPLMTMMN-BQAHLDFFSA-N
InChi (Click to copy)
InChI=1S/C87H172O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-86,88-89H,5-79H2,1-4H3,(H,90,91)/t80-,81-,82-,83-,84-,85-,86-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H](O)[C@H](C)CCCCCCCCCCCCCCCCCC)CCCCCCCCCC[C@@H](C)[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O

Other Databases

CHEBI ID
62598
PubChem CID
53262333

Calculated Physicochemical Properties

Heavy Atoms 91
Rings 1
Aromatic Rings 0
Rotatable Bonds 80
Van der Waals Molecular Volume 1533.82
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 30.80
Molar Refractivity 407.09

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Created at
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Updated at
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