Mrv1652303192023122D          

 43 42  0  0  0  0            999 V2000
 9997.0164 9998.9910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.0164 9999.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.724910000.2395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.724910001.0645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.010410001.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.296010001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.581310001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.866910001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.152410001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.436110001.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.152410002.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.010410002.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.439310001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.153810001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.868210001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.582910001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.296510001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.121510001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.837210001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.550810001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.375810001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.089410001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.805110001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.518710001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.234410001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.950110001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3040 9998.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5896 9998.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8834 9998.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1689 9998.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4627 9998.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9992.7483 9998.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0398 9998.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7483 9999.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4627 9997.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5896 9999.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7329 9998.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4474 9998.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1618 9998.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8763 9998.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5911 9998.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8763 9999.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7329 9997.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 27  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  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
 31 35  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 37 38  1  0  0  0  0
 37 43  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB030979

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=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-NXOLIXFESA-N

> <FORMULA>
C30H47N3O9S

> <MOLECULAR_WEIGHT>
625.774

> <EXACT_MASS>
625.303300807

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.38120703931737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.01464809045760897

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5416019073472174

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8010813436584683

> <JCHEM_PKA_STRONGEST_BASIC>
9.311641344435598

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
168.511

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene C4

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030979

> <GENERIC_NAME>
leukotriene-C4

$$$$