Structure Database (LMSD)

Common Name
PM-Toxin A
Systematic Name
(4R,12R,20R,28R)-4,12,20,28-tetrahydroxytritriacontane-2,10,18,26-tetrone
Synonyms
  • C08553
  • AC1L4LG3
LM ID
LMFA05000693
Formula
C33H60O8
Exact Mass
Calculate m/z
584.42882
Sum Composition
FOH 33:4;O7
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
RFJUKGGHUDCGDN-QWWQXMGCSA-N
InChi (Click to copy)
InChI=1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3/t27-,28-,31-,32-/m1/s1
SMILES (Click to copy)
O[C@@H](CC(CCCCC[C@H](CC(CCCCC[C@H](CC(C)=O)O)=O)O)=O)CCCCCC(C[C@@H](CCCCC)O)=O

Other Databases

KEGG ID
C08553
CHEBI ID
7879
PubChem CID
159223

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 639.22
Topological Polar Surface Area 149.20
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 6.86
Molar Refractivity 163.64

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Created at
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Updated at
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