Mrv1652303102016462D          

 28 27  0  0  1  0            999 V2000
   13.8568  -14.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443  -14.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8568  -13.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443  -12.7512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568  -12.0367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6818  -12.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0943  -11.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9194  -11.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3319  -10.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569  -10.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569   -9.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569   -7.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -7.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3944   -7.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569   -6.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443  -11.3223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6193  -11.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568  -10.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568   -9.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443   -8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6193   -8.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568   -7.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6193  -14.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068  -13.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068  -14.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  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
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095945

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-7,10,14-16,21H,8-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,7-5+,10-6+/t14-,15+,16-/m1/s1

> <INCHI_KEY>
MAFGRSDWXFSHMK-SRKAIYCDSA-N

> <FORMULA>
C19H27NO7S

> <MOLECULAR_WEIGHT>
413.485

> <EXACT_MASS>
413.150822913

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.623457950028936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5Z,7E,9E,11R,12S)-11-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.0835205558359182

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.273938700421356

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.383187651171233

> <JCHEM_PKA_STRONGEST_BASIC>
9.13006036752924

> <JCHEM_POLAR_SURFACE_AREA>
158.14999999999998

> <JCHEM_REFRACTIVITY>
110.88109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z,7E,9E,11R,12S)-11-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095945

> <GENERIC_NAME>
13E-Tetranor-16-carboxy-LTE4

$$$$