3D structure for (6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID) (DB08529)

25023881
  -OEChem-10051721223D

59 58  0     0  0  0  0  0  0999 V2000
   -1.2648    1.1088   -1.8503 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    3.0934    0.6336 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    1.7415   -2.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    2.2293   -2.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    3.8232    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    2.9909    2.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -0.2806   -2.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    3.7432    0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    1.2949    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.4342    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.7779    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    0.8165    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -0.6567    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.2540    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -1.5944    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    1.6243    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -3.0263    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    0.7845    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -3.9673    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.7314    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -3.7540    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -1.1684   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -4.0144   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   -2.6834   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -3.8400   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    0.4745    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -0.6125    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    0.9401    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    1.3953    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    0.6957   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -0.9288   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    1.3679    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.3251    2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    1.7327   -3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613    2.3086   -3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    4.7855    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    3.8002    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    2.6796    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    1.5501   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -3.2717    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -3.1806   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    1.1185    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    0.9910    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -3.8403    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -5.0033    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -1.0935    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -1.2120    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -2.7467    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -4.4352    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -0.7951   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.7452   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -3.3328   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -5.0330   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -3.0856   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -2.9760   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -3.1466   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -4.0341   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -2.8201   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -4.5336   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08529

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC\C=C\CC(C\C=C\CCCCC)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+

> <INCHI_KEY>
PFKBXXKNHWTTCS-PHEQNACWSA-N

> <FORMULA>
C17H34O6P2

> <MOLECULAR_WEIGHT>
396.3958

> <EXACT_MASS>
396.183061844

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.341595123206224

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5385694158498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
4.0603214943333334

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.902774672332316

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1475569973043784

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
104.18619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+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 (6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID) (DB08529)

Structure for (6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID) (DB08529)