Structure Database (LMSD)

Common Name
(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid
Systematic Name
(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid
Synonyms
LM ID
LMFA01160013
Status
Active
Exact Mass
Calculate m/z
1253.29426
Formula
C85H168O4
Abbrev
FA 85:1;O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

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]
Methoxy fatty acids [FA0108]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
AAIWMXAOKUXQTP-QEJDOUKDSA-N
InChi (Click to copy)
InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80+,81-,82-,83-,84-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O

References

Other Databases

CHEBI ID
62592
PubChem CID
53262337

Calculated Physicochemical Properties

Heavy Atoms 89
Rings 1
Aromatic Rings 0
Rotatable Bonds 79
Van der Waals Molecular Volume 1499.22
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 30.43
Molar Refractivity 398.10

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Updated at
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