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(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Compound number:
MolPort-006-822-697
CAS number: 73836-78-9; 79768-40-4
IUPAC:
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
IUPAC traditional:
leukotriene D4
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 key:
YEESKJGWJFYOOK-IJHYULJSSA-N
Molecular formula:
C25H40N2O6S
Molecular weight: 496.66

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Compound Identifiers
Compound number: MolPort-006-822-697
CAS number: 73836-78-9; 79768-40-4

Names, Synonyms and 3rd Party Identifiers
Name: MFCD00036839
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11Z,14Z-eicosatetraenoic acid
Leukotriene D4
Leukotriene D4 MaxSpec??Standard

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
InChI key: YEESKJGWJFYOOK-IJHYULJSSA-N

Calculated Properties
Molecular formula: C25H40N2O6S
Molecular weight: 496.66

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2018 MolPort, v2.69, release date 10-04-2019 23:00 (+0200). All rights reserved.
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