NP-MRD: Showing NP-Card for Phosphatoquinone A (NP0001628)

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Record Information

Version

2.0

Created at

2020-09-23 01:59:17 UTC

Updated at

2021-08-10 02:55:49 UTC

NP-MRD ID

NP0001628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phosphatoquinone A

Provided By

NPAtlas

Description

Phosphatoquinone A belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group. Phosphatoquinone A is found in Streptomyces. Based on a literature review very few articles have been published on phosphatoquinone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 50 52  0  0  0  0            999 V2000
    7.1279    0.9042    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.4833    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    0.9174   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.2599    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.6752    0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5726   -0.1236    0.7217 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3838   -0.5093   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -1.9364   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.4502   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.1321   -1.4436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8500    0.6575   -0.9281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8626    2.1397   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    1.1751    0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2185    1.4327    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    1.2049    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    2.0991    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415    0.2147    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -0.1849    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    0.3089    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743   -1.1267    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766   -1.6547   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0235   -2.6170   -1.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -1.2411   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -0.3123   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.1903   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    0.2011   -3.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    1.9898    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406    0.3578    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511    0.7526    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    0.0418   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    1.3788   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614    1.6261   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -0.5617    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -0.2504   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.7836    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    0.9683    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.5438    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -2.1196   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -2.5642    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -2.2743    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.4773   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -0.9632   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    0.5597   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.4819    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.6706    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    2.2865    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393    0.9614    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3773   -1.4856    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7677   -2.2477   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -1.6288   -2.6462 H   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  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
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 12 13  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
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 13 11  1  0  0  0  0
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  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
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  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  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
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    7.1279    0.9042    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.4833    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    0.9174   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.2599    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.6752    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.1236    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -0.5093   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -1.9364   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.4502   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.1321   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    0.6575   -0.9281 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1551    1.1751    0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2185    1.4327    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    1.2049    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    2.0991    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415    0.2147    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -0.1849    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    0.3089    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743   -1.1267    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766   -1.6547   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0235   -2.6170   -1.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -1.2411   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -0.3123   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.1903   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    0.2011   -3.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0406    0.3578    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511    0.7526    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    0.0418   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    1.3788   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614    1.6261   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -0.5617    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -0.2504   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.7836    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    0.9683    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.5438    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9190   -2.5642    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9183    1.4773   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -0.9632   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    0.5597   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5275    2.2865    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393    0.9614    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3773   -1.4856    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7677   -2.2477   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -1.6288   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  7  9  2  0
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 11 10  1  1
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 25 11  1  0
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 23 50  1  0
M  END


  Mrv1652306242117443D          

 50 52  0  0  0  0            999 V2000
    7.1279    0.9042    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.4833    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    0.9174   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.2599    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.6752    0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5726   -0.1236    0.7217 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3838   -0.5093   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6319    0.4502   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.1321   -1.4436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8500    0.6575   -0.9281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8626    2.1397   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    1.1751    0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2185    1.4327    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    1.2049    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    2.0991    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8037   -1.7836    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1687   -2.2743    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.4773   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3773   -1.4856    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7677   -2.2477   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  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
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  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
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)[C@@]3(O[C@@]3(C(=O)C2=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O5/c1-12(2)6-5-7-13(3)8-9-21-18(24)15-10-14(22)11-16(23)17(15)19(25)20(21,4)26-21/h6,8,10-11,22-23H,5,7,9H2,1-4H3/b13-8+/t20-,21+/m0/s1

> <INCHI_KEY>
QTORDDSSLVGNHO-BGTMZHHNSA-N

> <FORMULA>
C21H24O5

> <MOLECULAR_WEIGHT>
356.418

> <EXACT_MASS>
356.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.173899867204916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aR,7aS)-7a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-1a-methyl-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.729350709333334

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.788514042845641

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.157943112731871

> <JCHEM_PKA_STRONGEST_BASIC>
-4.368186193787259

> <JCHEM_POLAR_SURFACE_AREA>
87.13

> <JCHEM_REFRACTIVITY>
100.59509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1aR,7aS)-7a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-1a-methylnaphtho[2,3-b]oxirene-2,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    7.1279    0.9042    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.4833    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    0.9174   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.2599    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.6752    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.1236    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -0.5093   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -1.9364   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.4502   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.1321   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    0.6575   -0.9281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8626    2.1397   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    1.1751    0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2185    1.4327    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    1.2049    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    2.0991    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415    0.2147    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -0.1849    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    0.3089    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743   -1.1267    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766   -1.6547   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0235   -2.6170   -1.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -1.2411   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -0.3123   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.1903   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    0.2011   -3.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    1.9898    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406    0.3578    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511    0.7526    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    0.0418   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    1.3788   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614    1.6261   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -0.5617    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -0.2504   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.7836    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    0.9683    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.5438    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -2.1196   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -2.5642    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -2.2743    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.4773   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -0.9632   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    0.5597   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.4819    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.6706    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    2.2865    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393    0.9614    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3773   -1.4856    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7677   -2.2477   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -1.6288   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 13 11  1  0
 24 17  1  0
 25 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.128   0.904   1.398  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.991   0.483   0.542  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.982   0.917  -0.879  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.982  -0.260   0.976  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.854  -0.675   0.118  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.573  -0.124   0.722  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.384  -0.509  -0.102  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.093  -1.936  -0.296  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.632   0.450  -0.630  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.541   0.132  -1.444  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.850   0.658  -0.928  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.863   2.140  -0.816  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.155   1.175   0.297  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.218   1.433   1.424  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.594   1.205   0.655  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.088   2.099   1.424  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.542   0.215   0.153  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.649  -0.185   0.824  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.971   0.309   2.044  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.474  -1.127   0.246  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.177  -1.655  -0.997  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.024  -2.617  -1.584  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.047  -1.241  -1.670  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.232  -0.312  -1.102  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.015   0.190  -1.738  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.017   0.201  -3.011  0.00  0.00           O+0
HETATM   27  H   UNK     0       7.376   1.990   1.233  0.00  0.00           H+0
HETATM   28  H   UNK     0       8.041   0.358   1.033  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.951   0.753   2.473  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.868   0.042  -1.569  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.960   1.379  -1.168  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.161   1.626  -1.067  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.020  -0.562   2.025  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.967  -0.250  -0.890  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.804  -1.784   0.119  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.648   0.968   0.797  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.468  -0.544   1.733  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.073  -2.120  -1.404  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.919  -2.564   0.093  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.169  -2.274   0.201  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.918   1.477  -0.439  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.593  -0.963  -1.605  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.430   0.560  -2.485  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.691   0.482   1.654  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.800   1.671   2.336  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.528   2.287   1.287  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.539   0.961   2.638  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.377  -1.486   0.737  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.768  -2.248  -2.164  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.777  -1.629  -2.646  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   30   31   32                                             
CONECT    4    2    5   33                                                  
CONECT    5    4    6   34   35                                             
CONECT    6    5    7   36   37                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   38   39   40                                             
CONECT    9    7   10   41                                                  
CONECT   10    9   11   42   43                                             
CONECT   11   10   12   13   25                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15   11                                             
CONECT   14   13   44   45   46                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   47                                                       
CONECT   20   18   21   48                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   49                                                       
CONECT   23   21   24   50                                                  
CONECT   24   23   25   17                                                  
CONECT   25   24   26   11                                                  
CONECT   26   25                                                            
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    6                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
    7.1279    0.9042    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.4833    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    0.9174   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.2599    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.6752    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.1236    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -0.5093   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -1.9364   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.4502   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.1321   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    0.6575   -0.9281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8626    2.1397   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    1.1751    0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2185    1.4327    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    1.2049    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    2.0991    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415    0.2147    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -0.1849    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    0.3089    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743   -1.1267    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766   -1.6547   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0235   -2.6170   -1.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -1.2411   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -0.3123   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.1903   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    0.2011   -3.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    1.9898    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406    0.3578    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511    0.7526    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    0.0418   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    1.3788   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614    1.6261   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -0.5617    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -0.2504   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.7836    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    0.9683    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.5438    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -2.1196   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -2.5642    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -2.2743    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.4773   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -0.9632   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    0.5597   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.4819    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.6706    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    2.2865    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393    0.9614    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3773   -1.4856    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7677   -2.2477   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -1.6288   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 13 11  1  0
 24 17  1  0
 25 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Phosphatoquinone-a	MeSH

Chemical Formula

C₂₁H₂₄O₅

Average Mass

356.4180 Da

Monoisotopic Mass

356.16237 Da

IUPAC Name

(1aR,7aS)-7a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-1a-methyl-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione

Traditional Name

(1aR,7aS)-7a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-1a-methylnaphtho[2,3-b]oxirene-2,7-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)[C@@]3(O[C@@]3(C(=O)C2=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H24O5/c1-12(2)6-5-7-13(3)8-9-21-18(24)15-10-14(22)11-16(23)17(15)19(25)20(21,4)26-21/h6,8,10-11,22-23H,5,7,9H2,1-4H3/b13-8+/t20-,21+/m0/s1

InChI Key

QTORDDSSLVGNHO-BGTMZHHNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	10344559

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. TA-0363	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Menaquinones

Alternative Parents

Substituents

Menaquinone
Naphthoquinone
Aromatic monoterpenoid
Monoterpenoid
Naphthalene
Tetralin
Quinone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

epoxide (CHEBI:66751 )
phenols (CHEBI:66751 )
naphthoquinone (CHEBI:66751 )

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	3.83	ALOGPS
logP	4.73	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.16	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.6 m³·mol⁻¹	ChemAxon
Polarizability	39.17 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA018653

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016133

Chemspider ID

8648865

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

66751

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phosphatoquinone A (NP0001628)

MOL for NP0001628 (Phosphatoquinone A)

3D MOL for NP0001628 (Phosphatoquinone A)

3D SDF for NP0001628 (Phosphatoquinone A)

3D-SDF for NP0001628 (Phosphatoquinone A)

PDB for NP0001628 (Phosphatoquinone A)

3D PDB for NP0001628 (Phosphatoquinone A)

SMILES for NP0001628 (Phosphatoquinone A)

INCHI for NP0001628 (Phosphatoquinone A)

Structure for NP0001628 (Phosphatoquinone A)

3D Structure for NP0001628 (Phosphatoquinone A)