Structure Database (LMSD)

Common Name
11-dehydro-2,3-dinor-TXB2
Systematic Name
2,3-dinor-9S,15S-dihydroxy-11-oxo-thromboxa-5Z,13E-dien-1-oic acid
Synonyms
LM ID
LMFA03030013
Formula
C18H28O6
Exact Mass
Calculate m/z
340.18859
Sum Composition
FA 18:4;O4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Thromboxanes [FA0303]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
PJAAKFHMQLYVGV-YCEKRRLLSA-N
InChi (Click to copy)
InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O

Other Databases

CHEBI ID
165346
PubChem CID
35024530
Cayman ID
19510

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 349.78
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.06
Molar Refractivity 90.83

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Created at
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Updated at
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