Structure Database (LMSD)

Common Name
Leucettamol 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
LM ID
LMSP01080040
Formula
C30H52N2O2
Exact Mass
Calculate m/z
472.402878
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

String Representations

InChiKey (Click to copy)
CXFKWMQQNSTRAS-MVRCMUOWSA-N
InChi (Click to copy)
InChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(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-/t27-,28-,29+,30+/m0/s1
SMILES (Click to copy)
C[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

Other Databases

PubChem CID
9984898

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 551.30
Topological Polar Surface Area 92.50
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 2
logP 7.57
Molar Refractivity 151.60

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Created at
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Updated at
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