Structure database (LMSD)

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LM IDLMFA01160052
Common Name2-tetracosyl-3-hydroxy-hentetraconta-20Z-enoic acid
Systematic Name2-tetracosyl-3-hydroxy-hentetraconta-20Z-enoic acid
Synonyms-
Exact Mass
956.9863 (neutral)    Calculate m/z:
FormulaC65H128O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID-
InChIKeySRFVGUHOSYVHKF-KNWKATPGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C65H128O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35
-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64(66)63(65(67)68)61-59-57-55-5
3-51-49-47-45-43-41-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,63-64,66H,3-33,36-
62H2,1-2H3,(H,67,68)/b35-34-
SMILESC(CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
StatusActive
ReferencesAccurate Molecular Mass Determination of Mycolic Acids by MALDI-TOF Mass Spectrometry. Françoise Laval, Marie-Antoinette Lanéelle, Catherine Déon, Bernard Monsarrat, and Mamadou Daffé. Analytical Chemistry, 2001, Volume 73, Issue 18, pp 4537–4544. DOI: 10.1021/ac0105181.

https://pubs.acs.org/doi/10.1021/ac0105181#
Calculated physicochemical properties (?):
 Heavy Atoms68Rings0Aromatic Rings0Rotatable Bonds61
 van der Waals
Molecular Volume
1154.15Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP23.56Molar
Refractivity
305.92