Structure Database (LMSD)

Common Name
(2R,3R)-heptane-1,2,3-triol
Systematic Name
(2R,3R)-heptane-1,2,3-triol
Synonyms
  • HEPTANE-1,2,3-TRIOL
LM ID
LMFA05000549
Formula
C7H16O3
Exact Mass
Calculate m/z
148.109945
Sum Composition
FOH 7:0;O2
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)
HXYCHJFUBNTKQR-RNFRBKRXSA-N
InChi (Click to copy)
InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1
SMILES (Click to copy)
CCCC[C@@H](O)[C@H](O)CO

Other Databases

CHEBI ID
43208
PubChem CID
444397
PDB ID
HTO

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 156.03
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 0.75
Molar Refractivity 40.14

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Created at
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Updated at
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