Mrv0541 05221415132D          

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   11.9755  -14.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.8333  -14.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9732  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6876  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  8  1  1  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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 26 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 11  1  6  0  0  0
M  END
> <ID>
CHEBI:28666

> <NAME>
leukotriene D4

> <DEFINITION>
A leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and a L-cysteinylglycinyl group at position 6 (6R).

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6423; CHEBI:25026

> <SYNONYM>
LTD4; Leukotriene D4; 5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoic acid; (R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)glycine

> <IUPAC_NAME>
S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinylglycine

> <FORMULA>
C25H40N2O6S; C25H40N2O6S

> <MASS>
496.66000

> <MONOISOTOPIC_MASS>
496.26071

> <CHARGE>
0

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

> <INCHI>
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

> <INCHIKEY>
YEESKJGWJFYOOK-IJHYULJSSA-N

> <CAS_REGISTRY_NUMBER>
73836-78-9

> <REAXYS_REGISTRY_NUMBER>
4726738

> <CHEMIDPLUS>
73836-78-9

> <KEGG_COMPOUND_ACCESSION>
C05951

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03020006

> <WIKIPEDIA_ACCESSION>
Leukotriene_D4

> <PUBMED_CITATION>
23825762; 9160411

$$$$