LIPID MAPS

Structure Database (LMSD)

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Common Name

TXB1

Systematic Name

9S,11,15S-trihydroxy-thrombox-13E-enoic acid

Synonyms

Thromboxane B1

LM ID

LMFA03030008

Formula

C₂₀H₃₆O₆

Exact Mass

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372.25119

Sum Composition

FA 20:2;O4

Status

Active

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Main

Classification

String Representations

InChiKey (Click to copy)

JSDWWNLTJCCSAV-RLBQWBRQSA-N

InChi (Click to copy)

InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18?,20?/m0/s1

SMILES (Click to copy)

C(CCCCCC[C@@H]1C(/C=C/[C@@H](O)CCCCC)OC(O)C[C@@H]1O)(=O)O

References

Other Databases

PubChem CID

16061114

Calculated Physicochemical Properties

Heavy Atoms 26

Rings 1

Aromatic Rings 0

Rotatable Bonds 13

Van der Waals Molecular Volume 389.66

Topological Polar Surface Area 109.29

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 6

logP 4.14

Molar Refractivity 101.67

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