Structure database (LMSD)

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LM IDLMFA01160034
Common Name2-tetracosyl-3-hydroxy-heptatriaconta-16Z-enoic acid
Systematic Name2-tetracosyl-3-hydroxy-heptatriaconta-16Z-enoic acid
Synonyms-
Exact Mass
900.9237 (neutral)    Calculate m/z:
FormulaC61H120O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID-
InChIKeyMSIXDKUMQUTVAZ-KNWKATPGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C61H120O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35
-36-38-40-42-44-46-48-50-52-54-56-58-60(62)59(61(63)64)57-55-53-51-49-47-45-43-4
1-39-37-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,59-60,62H,3-33,36-58H2,1-2H3,(
H,63,64)/b35-34-
SMILESC(CCCC/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 Atoms64Rings0Aromatic Rings0Rotatable Bonds57
 van der Waals
Molecular Volume
1084.95Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP22.00Molar
Refractivity
287.45