3D structure for (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL (DB07716)

45480632
  -OEChem-10051721073D

60 64  0     1  0  0  0  0  0999 V2000
   -1.1631    1.4643   -0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -1.4445   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -1.2212   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281    1.2238   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    2.5447    0.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.5901   -0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -0.9597    1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    2.7775   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    0.6672    0.3043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2831   -0.6413   -0.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5619    1.4157    0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9717   -1.3812   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.4933   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7641    0.5139    0.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1201    0.8673    0.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6422   -0.8391   -0.2995 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5941   -0.8261   -0.8662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7006   -1.8615    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    1.8763   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    0.4069   -0.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4644    1.6817   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.0547   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1142   -1.5441   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1338    0.8182    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7385   -0.3784   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817    0.5115    0.3007 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0401   -2.3808    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176   -0.9332    0.4027 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1604   -1.8835    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640    1.4835   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    0.4853    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -0.4518   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    1.8162   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -2.3055   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944   -1.7212    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.3586   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979    0.3676    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    0.7456    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331   -0.6933   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -0.6131   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380   -2.0439    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446   -2.8267   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    2.8830   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    0.2768    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    2.5447   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    2.2193    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -2.9336   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -1.9009   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851   -2.3502   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9986    0.6660    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8339    1.6537    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7824   -0.2978   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    0.8740    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -3.0455    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   -1.3066   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -2.1803    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5094    1.5160    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235    1.2114   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6831   -1.8622    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.3789   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 46  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 28  1  0  0  0  0
  7 59  1  0  0  0  0
  8 30  1  0  0  0  0
  8 60  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 18 23  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VDRIXSJOPKVWKM-HXGIDPQASA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12C[C@]3([H])O[C@]4([H])C\C=C/[C@]([H])(O)[C@@]([H])(CO)O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]([H])(O)[C@@]1([H])OCC=CC[C@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1

> <INCHI_KEY>
VDRIXSJOPKVWKM-HXGIDPQASA-N

> <FORMULA>
C22H30O8

> <MOLECULAR_WEIGHT>
422.4688

> <EXACT_MASS>
422.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.31022561585697e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
45.468850347494154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0^{3,13}.0^{5,11}.0^{17,24}]hexacosa-8,19,25-triene-4,21-diol

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.1149164120000004

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.776947298774594

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.96193038124292

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981778209938984

> <JCHEM_POLAR_SURFACE_AREA>
106.84000000000002

> <JCHEM_REFRACTIVITY>
107.9218

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL (DB07716)

Structure for (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL (DB07716)