Mrv0541 02241201442D          

 26 25  0  0  1  0            999 V2000
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   22.7895   -5.3517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   24.1398   -5.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3325   -5.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0011541

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h3-4,6-7,9-10,12-13,20,22-23H,2,5,8,11,14-19H2,1H3/b4-3-,7-6-,10-9-,13-12-

> <INCHI_KEY>
WNCUAIVHPMNYAK-LTKCOYKYSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.4923

> <EXACT_MASS>
350.245709576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11110521413092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.523490583000001

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.97961936953455

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843548581

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982769198128425

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
107.7759

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011541

> <GENERIC_NAME>
MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0)

$$$$