Mrv1652305221921272D
51 50 0 0 1 0 999 V2000
4.7035 8.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1634 7.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3533 7.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 7.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 7.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 6.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 6.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 6.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3828 5.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 4.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 4.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 3.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6974 2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7330 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7776 -3.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6974 -0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 -4.3004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3828 1.1565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4274 1.3124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5075 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5431 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 -4.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6974 -4.4563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9675 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 1.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 -1.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 -0.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7776 -5.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -4.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5877 -1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 0.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9675 0.6887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7330 5.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3828 7.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 5.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9675 5.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 3.9628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 3.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 2.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 2.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 -4.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 0.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 0.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 1.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 12 1 0 0 0 0
15 14 1 0 0 0 0
16 13 2 0 0 0 0
17 14 1 0 0 0 0
19 18 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
23 15 1 0 0 0 0
24 16 1 0 0 0 0
24 23 1 0 0 0 0
25 19 1 0 0 0 0
26 17 1 0 0 0 0
27 21 1 0 0 0 0
28 22 1 0 0 0 0
21 29 1 1 0 0 0
22 30 1 1 0 0 0
30 25 2 0 0 0 0
23 31 1 6 0 0 0
25 32 1 4 0 0 0
33 26 2 0 0 0 0
34 26 1 0 0 0 0
35 27 2 0 0 0 0
36 27 1 0 0 0 0
37 28 2 0 0 0 0
38 28 1 0 0 0 0
39 20 1 0 0 0 0
24 39 1 1 0 0 0
40 6 1 0 0 0 0
7 41 1 4 0 0 0
42 9 1 0 0 0 0
10 43 1 4 0 0 0
44 11 1 0 0 0 0
45 12 1 0 0 0 0
46 13 1 0 0 0 0
47 16 1 0 0 0 0
21 48 1 1 0 0 0
22 49 1 1 0 0 0
23 50 1 6 0 0 0
24 51 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023925
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C(CCCCC)=C([H])CC([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)=O)[C@@]([H])(O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6?,10-9?,12-11+,16-13+/t21-,22-,23-,24+/m0/s1
> <INCHI_KEY>
PYSODLWHFWCFLV-IXWXEKDISA-N
> <FORMULA>
C28H44N2O8S
> <MOLECULAR_WEIGHT>
568.723
> <EXACT_MASS>
568.281837084
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
62.95266174158485
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5S,6R,7E,9E)-6-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
0.77
> <JCHEM_LOGP>
1.9604186723071266
> <ALOGPS_LOGS>
-5.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.8542339497215434
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7898956816744018
> <JCHEM_PKA_STRONGEST_BASIC>
9.536148378032886
> <JCHEM_POLAR_SURFACE_AREA>
190.73999999999998
> <JCHEM_REFRACTIVITY>
156.22920000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.81e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E)-6-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023925
> <GENERIC_NAME>
Leukotriene F4
$$$$