Mrv1572004261605062D          

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M  END
> <DATABASE_ID>
CHEM035115

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6+,10-9+,12-11+,16-13+/t22-,23-,24-,25+/m0/s1

> <INCHI_KEY>
GWNVDXQDILPJIG-BTRGRIABSA-N

> <FORMULA>
C30H47N3O9S

> <MOLECULAR_WEIGHT>
625.78

> <EXACT_MASS>
625.303301279

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.34307697105459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11E,14E)-6-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.5382999167317928

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3697505452165966

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9713370434506778

> <JCHEM_PKA_STRONGEST_BASIC>
9.536150513187476

> <JCHEM_POLAR_SURFACE_AREA>
223.32999999999996

> <JCHEM_REFRACTIVITY>
169.55440000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11E,14E)-6-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Leukotriene C4

> <CAS>
72025-60-6

> <SYNONYMS>
11-trans-Leukotriene C4

$$$$