NP-MRD: Showing NP-Card for (2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+ (NP0028375)

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Record Information

Version

2.0

Created at

2021-06-19 20:16:54 UTC

Updated at

2021-06-29 23:55:08 UTC

NP-MRD ID

NP0028375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+

Provided By

JEOL Database JEOL Logo

Description

(2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+ is found in myxomycetes. (2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+ was first documented in 2002 (Rezanka, T.). Based on a literature review very few articles have been published on 7,9,13,17-tetramethyl-7s,14s-dihydroxy-2e,4e,8e,10e,12e,16-octadecahexaenoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122163D          

 58 57  0  0  0  0            999 V2000
    0.1338    3.3675    6.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204    4.5782    5.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    5.3070    7.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    5.0209    4.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    4.4471    3.4661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9524    3.9772    2.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8032    5.1188    2.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    3.2055    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    2.5661    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    3.1085    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    2.4076   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    2.3660   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5304    1.8345   -3.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.3016   -4.5383 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4876   -0.1465   -4.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6769   -1.8017   -7.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6176   -2.9575   -9.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2575    5.9107    4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3958    3.3465    3.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    5.5817    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    1.9238    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    1.9410    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    3.3363    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    3.6073    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  3  0  0  0
 15 13  2  0  0  0  0
  2  1  1  0  0  0  0
 21 20  2  0  0  0  0
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  8  9  1  0  0  0  0
 24 23  1  0  0  0  0
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 10  8  2  0  0  0  0
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M  END

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
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    3.8032    5.1188    2.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3517    2.5661    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122163D          

 58 57  0  0  0  0            999 V2000
    0.1338    3.3675    6.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204    4.5782    5.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8784    3.6659    6.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    4.6434    8.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    5.6491    7.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    6.1851    7.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    5.9107    4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    5.2435    2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    3.6199    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    3.3465    3.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    5.5817    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    1.9238    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    1.9410    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    3.3363    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    3.6073    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    1.9118   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    2.8873   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    1.4875   -3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.2043   -3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    0.1724   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    2.4118   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    3.2733   -5.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    2.2313   -4.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    1.9703   -6.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    2.1948   -5.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -0.1732   -3.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -0.7997   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -0.7988   -6.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -1.1812   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -1.8428   -7.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707   -2.2605   -6.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349   -3.6202   -9.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 16  1  0  0  0  0
  8  6  1  0  0  0  0
 22 21  1  0  0  0  0
  6  5  1  0  0  0  0
 16 15  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  2  3  0  0  0
 15 13  2  0  0  0  0
  2  1  1  0  0  0  0
 21 20  2  0  0  0  0
 24 26  1  0  0  0  0
 13 12  1  0  0  0  0
 24 25  2  0  0  0  0
 23 22  2  0  0  0  0
 16 17  1  0  0  0  0
 12 11  2  0  0  0  0
 16 18  1  6  0  0  0
 20 19  1  0  0  0  0
 13 14  1  0  0  0  0
 11 10  1  0  0  0  0
  8  9  1  0  0  0  0
 24 23  1  0  0  0  0
  6  7  1  0  0  0  0
 10  8  2  0  0  0  0
  2  3  1  0  0  0  0
 23 57  1  0  0  0  0
 22 56  1  0  0  0  0
 21 55  1  0  0  0  0
 20 54  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 15 47  1  0  0  0  0
 12 43  1  0  0  0  0
 11 42  1  0  0  0  0
 10 41  1  0  0  0  0
  6 36  1  1  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  4 33  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 26 58  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  7 37  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@](O[H])(C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-17(2)13-14-20(23)19(4)11-9-10-18(3)16-22(5,26)15-8-6-7-12-21(24)25/h6-13,16,20,23,26H,14-15H2,1-5H3,(H,24,25)/b8-6+,10-9+,12-7+,18-16+,19-11+/t20-,22-/m0/s1

> <INCHI_KEY>
AJIPQLGQGAHQQV-CGIKTRLWSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.494

> <EXACT_MASS>
360.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.9510622415404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7S,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
3.8829736633333325

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.27204445159604

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6076198553551935

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9074124983879414

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
113.4771

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7S,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.1338    3.3675    6.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204    4.5782    5.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    5.3070    7.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    5.0209    4.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    4.4471    3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    3.9772    2.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8032    5.1188    2.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    3.2055    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    2.5661    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    3.1085    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    2.4076   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    2.3660   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    1.6925   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.8506   -2.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.8345   -3.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.3016   -4.5383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0038    2.2409   -5.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.3136   -5.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.1465   -4.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -0.7551   -5.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -1.2261   -5.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -1.8017   -7.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -2.2756   -7.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028   -2.8470   -8.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -2.9575   -9.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796   -3.2603   -8.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559    2.8058    5.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    2.6779    6.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    3.6659    6.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    4.6434    8.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    5.6491    7.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    6.1851    7.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    5.9107    4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    5.2435    2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    3.6199    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    3.3465    3.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    5.5817    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    1.9238    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    1.9410    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    3.3363    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    3.6073    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    1.9118   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    2.8873   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    1.4875   -3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.2043   -3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    0.1724   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    2.4118   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    3.2733   -5.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    2.2313   -4.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    1.9703   -6.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    2.1948   -5.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -0.1732   -3.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -0.7997   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -0.7988   -6.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -1.1812   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -1.8428   -7.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707   -2.2605   -6.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349   -3.6202   -9.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 16  1  0
  8  6  1  0
 22 21  1  0
  6  5  1  0
 16 15  1  0
  5  4  1  0
  4  2  2  3
 15 13  2  0
  2  1  1  0
 21 20  2  0
 24 26  1  0
 13 12  1  0
 24 25  2  0
 23 22  2  0
 16 17  1  0
 12 11  2  0
 16 18  1  6
 20 19  1  0
 13 14  1  0
 11 10  1  0
  8  9  1  0
 24 23  1  0
  6  7  1  0
 10  8  2  0
  2  3  1  0
 23 57  1  0
 22 56  1  0
 21 55  1  0
 20 54  1  0
 19 52  1  0
 19 53  1  0
 15 47  1  0
 12 43  1  0
 11 42  1  0
 10 41  1  0
  6 36  1  1
  5 34  1  0
  5 35  1  0
  4 33  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 58  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
  7 37  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.134   3.368   6.075  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.020   4.578   5.980  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.205   5.307   7.287  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.630   5.021   4.862  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.567   4.447   3.466  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.952   3.977   2.967  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.803   5.119   2.812  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.002   3.205   1.649  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.352   2.566   1.409  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.948   3.108   0.810  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.897   2.408  -0.460  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.787   2.366  -1.217  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.638   1.692  -2.511  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.792   0.851  -2.998  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.530   1.835  -3.177  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.952   1.302  -4.538  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.004   2.241  -5.150  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.169   1.314  -5.425  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.488  -0.147  -4.397  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.988  -0.755  -5.685  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.231  -1.226  -5.861  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.677  -1.802  -7.109  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.918  -2.276  -7.289  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.303  -2.847  -8.585  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.618  -2.958  -9.582  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.580  -3.260  -8.544  0.00  0.00           O+0
HETATM   27  H   UNK     0       0.056   2.806   5.142  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.521   2.678   6.833  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.878   3.666   6.367  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.659   4.643   8.030  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.238   5.649   7.669  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.852   6.185   7.187  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.257   5.911   4.935  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.187   5.244   2.813  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.854   3.620   3.414  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.396   3.346   3.749  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.506   5.582   2.010  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.618   1.924   2.256  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.397   1.941   0.516  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.123   3.336   1.306  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.017   3.607   1.074  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.799   1.912  -0.799  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.099   2.887  -0.855  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.628   1.488  -3.305  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.535   0.204  -3.839  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.138   0.172  -2.209  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.318   2.412  -2.690  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.634   3.273  -5.183  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.939   2.231  -4.579  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.227   1.970  -6.188  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.575   2.195  -5.358  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.280  -0.173  -3.638  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.683  -0.800  -4.035  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.260  -0.799  -6.495  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.946  -1.181  -5.042  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.958  -1.843  -7.927  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.671  -2.260  -6.511  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.735  -3.620  -9.442  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   30   31   32                                             
CONECT    4    5    2   33                                                  
CONECT    5    6    4   34   35                                             
CONECT    6    8    5    7   36                                             
CONECT    7    6   37                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8   38   39   40                                             
CONECT   10   11    8   41                                                  
CONECT   11   12   10   42                                                  
CONECT   12   13   11   43                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   44   45   46                                             
CONECT   15   16   13   47                                                  
CONECT   16   19   15   17   18                                             
CONECT   17   16   48   49   50                                             
CONECT   18   16   51                                                       
CONECT   19   16   20   52   53                                             
CONECT   20   21   19   54                                                  
CONECT   21   22   20   55                                                  
CONECT   22   21   23   56                                                  
CONECT   23   22   24   57                                                  
CONECT   24   26   25   23                                                  
CONECT   25   24                                                            
CONECT   26   24   58                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

RDKit          3D

58 57  0  0  0  0  0  0  0  0999 V2000
    0.1338    3.3675    6.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204    4.5782    5.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    5.3070    7.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    5.0209    4.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    4.4471    3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    3.9772    2.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8032    5.1188    2.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    3.2055    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    2.5661    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    3.1085    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    2.4076   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    2.3660   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    1.6925   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.8506   -2.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.8345   -3.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.3016   -4.5383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0038    2.2409   -5.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.3136   -5.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.1465   -4.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -0.7551   -5.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -1.2261   -5.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -1.8017   -7.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -2.2756   -7.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028   -2.8470   -8.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -2.9575   -9.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796   -3.2603   -8.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559    2.8058    5.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    2.6779    6.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    3.6659    6.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    4.6434    8.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    5.6491    7.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    6.1851    7.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    5.9107    4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    5.2435    2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    3.6199    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    3.3465    3.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    5.5817    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    1.9238    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    1.9410    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    3.3363    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    3.6073    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    1.9118   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    2.8873   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    1.4875   -3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.2043   -3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    0.1724   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    2.4118   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    3.2733   -5.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    2.2313   -4.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    1.9703   -6.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    2.1948   -5.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -0.1732   -3.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -0.7997   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -0.7988   -6.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -1.1812   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -1.8428   -7.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707   -2.2605   -6.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349   -3.6202   -9.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 16  1  0
  8  6  1  0
 22 21  1  0
  6  5  1  0
 16 15  1  0
  5  4  1  0
  4  2  2  3
 15 13  2  0
  2  1  1  0
 21 20  2  0
 24 26  1  0
 13 12  1  0
 24 25  2  0
 23 22  2  0
 16 17  1  0
 12 11  2  0
 16 18  1  6
 20 19  1  0
 13 14  1  0
 11 10  1  0
  8  9  1  0
 24 23  1  0
  6  7  1  0
 10  8  2  0
  2  3  1  0
 23 57  1  0
 22 56  1  0
 21 55  1  0
 20 54  1  0
 19 52  1  0
 19 53  1  0
 15 47  1  0
 12 43  1  0
 11 42  1  0
 10 41  1  0
  6 36  1  1
  5 34  1  0
  5 35  1  0
  4 33  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 58  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
  7 37  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
M  END

View in JSmol

Synonyms

Value	Source
7,9,13,17-Tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoate	Generator

Chemical Formula

C₂₂H₃₂O₄

Average Mass

360.4940 Da

Monoisotopic Mass

360.23006 Da

IUPAC Name

(2E,4E,7S,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid

Traditional Name

(2E,4E,7S,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@](O[H])(C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H32O4/c1-17(2)13-14-20(23)19(4)11-9-10-18(3)16-22(5,26)15-8-6-7-12-21(24)25/h6-13,16,20,23,26H,14-15H2,1-5H3,(H,24,25)/b8-6+,10-9+,12-7+,18-16+,19-11+/t20-,22-/m0/s1

InChI Key

AJIPQLGQGAHQQV-CGIKTRLWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N/CD₃OD= 1:1 v/v, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Myxogastria	JEOL database	Rezanka, T., Phytochemistry 60, 639 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.51	ALOGPS
logP	3.88	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.48 m³·mol⁻¹	ChemAxon
Polarizability	43.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rezanka, T. (2002). Rezanka, T., Phytochemistry 60, 639 (2002). Phytochem..

Showing NP-Card for (2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+ (NP0028375)

MOL for NP0028375 ((2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+)

3D MOL for NP0028375 ((2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+)

3D SDF for NP0028375 ((2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+)

3D-SDF for NP0028375 ((2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+)

PDB for NP0028375 ((2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+)

3D PDB for NP0028375 ((2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+)

SMILES for NP0028375 ((2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+)

INCHI for NP0028375 ((2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+)

Structure for NP0028375 ((2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+)

3D Structure for NP0028375 ((2E,4E,7S,8E,10E,12E,14S)-7,9,13,17-tetramethyl-7,14-dihydroxy-2,4,8,10,1+)