LIPID MAPS

Structure Database (LMSD)

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Common Name

11-trans-LTD4

Systematic Name

5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E14Z-eicosatetraenoic acid

Synonyms

11-trans-Leukotriene D4

LM ID

LMFA03020021

Formula

C₂₅H₄₀N₂O₆S

Exact Mass

Calculate m/z

496.26071

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YEESKJGWJFYOOK-KJGJJCHRSA-N

InChi (Click to copy)

InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9+,12-11+,16-13+/t20-,21-,22+/m0/s1

SMILES (Click to copy)

C(/C/C=C\CCCCC)=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O

References

Other Databases

CHEBI ID

140493

LIPIDBANK ID

XPR3302

PubChem CID

5283135

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 0

Aromatic Rings 0

Rotatable Bonds 20

Van der Waals Molecular Volume 515.83

Topological Polar Surface Area 149.95

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 6

logP 4.86

Molar Refractivity 140.20

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