Structure database (LMSD)

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LM IDLMSP01080040
Common NameLeucettamol A
Systematic Name(2S,3R,5Z,8Z,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,8,11,14,17,20-
hexaene-3,28-diol
Synonyms-
Exact Mass
472.4029 (neutral)    Calculate m/z:
FormulaC30H52N2O2
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID9984898
InChIKeyCXFKWMQQNSTRAS-MVRCMUOWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-1
4-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,21,23,27-30,33-34H,4
,7,10,13,16,18-20,22,24-26,31-32H2,1-2H3/b5-3-,8-6-,11-9-,14-12-,17-15-,23-21-/t
27-,28-,29+,30+/m0/s1
SMILESC[C@H](N)[C@H](O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@@H](N)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings0Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
551.30Topological Polar
Surface Area
92.50Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
2
 logP7.57Molar
Refractivity
151.60