Structure #1
Mrv0541 02241222342D
24 23 0 0 0 0 999 V2000
-3.7344 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3055 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5910 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1621 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1621 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5524 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 -0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 -0.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4103 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4103 -1.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5524 -0.5666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1620 -0.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 -2.6292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0200 -1.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3055 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5910 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1621 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5524 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18 1 1 0 0 0 0
18 4 1 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 20 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
9 16 1 0 0 0 0
16 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
14 13 1 0 0 0 0
14 15 2 0 0 0 0
16 17 1 1 0 0 0
18 19 1 1 0 0 0
20 21 1 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
8 9 2 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00729
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCC\C=C/C[C@@H](O)\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19-/m1/s1
> <INCHI_KEY>
VNYSSYRCGWBHLG-GEWAPNICSA-N
> <FORMULA>
C20H32O4
> <MOLECULAR_WEIGHT>
336.4657
> <EXACT_MASS>
336.230059512
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
39.82602535753441
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
> <ALOGPS_LOGP>
5.46
> <JCHEM_LOGP>
4.125548676999999
> <ALOGPS_LOGS>
-4.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.720820347637158
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463449725928205
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2749373349576958
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
102.98500000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.52e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00729
> <GENERIC_NAME>
Delta(6)-trans,Delta(8)-cis-leukotriene B4
> <SYNONYMS>
(5S,12R,6E,8Z,10E,14Z)-5,12-dihydroxy-6,8,10,14-eicosatetraenoic acid; (5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid; (6E,8Z)-LTB4; 5,12-DiHETE; 5,12-dihydroxy-6,10-trans -8,14-cis -eicosatetraenoate; 5,12-dihydroxy-6,10-trans -8,14-cis -eicosatetraenoic acid; 5(S),12(R)-dihydroxy-6(E),8(Z),10(E),14(Z)-eicosatetraenoic acid; 5(S),12(R)-dihydroxy-6(E),8(Z),10(E),14(Z)-icosatetraenoic acid; Acetic acid, iodo-; Delta(6)-trans,Delta(8)-cis-LTB4; Iodoacetic acid; leukotriene b4; leukotriene B4 ethanol solution; LTB4
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