LIPID MAPS

Structure Database (LMSD)

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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

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340.18859

Sum Composition

FA 18:4;O4

Status

Active

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Main

Classification

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

References

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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