NP-MRD: Showing NP-Card for Phaffiaol (NP0023779)

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Record Information

Version

2.0

Created at

2021-01-06 08:49:17 UTC

Updated at

2021-07-15 17:42:40 UTC

NP-MRD ID

NP0023779

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phaffiaol

Provided By

NPAtlas

Description

Phaffiaol is found in Phaffia sp. and Leptolyngbya ectocarpi. Phaffiaol was first documented in 1998 (PMID: 9666180). Based on a literature review very few articles have been published on Phaffiaol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242120443D          

 72 72  0  0  0  0            999 V2000
   10.5297    0.0869    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405    0.0954   -0.8836 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6632   -1.2656   -0.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2053   -1.5381    0.5831 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2740   -0.6105    1.2429 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9065   -0.3979    0.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7527    0.1240   -0.6476 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2502    0.2543   -0.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6469    1.2728   -0.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1237    1.4076   -0.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5200    0.0971    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0665   -0.0557   -0.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.4542    3.1250    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 72 72  0  0  0  0  0  0  0  0999 V2000
   10.5297    0.0869    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 72  1  0
M  END

  Mrv1652306242120443D          

 72 72  0  0  0  0            999 V2000
   10.5297    0.0869    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405    0.0954   -0.8836 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6632   -1.2656   -0.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2053   -1.5381    0.5831 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2740   -0.6105    1.2429 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9065   -0.3979    0.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7527    0.1240   -0.6476 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2502    0.2543   -0.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6469    1.2728   -0.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1237    1.4076   -0.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5200    0.0971    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0665   -0.0557   -0.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8151    1.0038    0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2825    0.6265    0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2382    1.7093    0.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6226    1.2248    0.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1018    0.1285    1.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4373   -0.3047    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4372    0.6400    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6432    0.3886    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6693    1.3194    0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5051    2.5735    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8100   -0.8223   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377   -1.7912   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9320   -3.0003   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0033   -3.4301   -2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6251   -1.4884    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417   -2.4340    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2323    0.4350    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -0.9573    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3102    0.7469   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881    0.9129   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630    0.2865   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5547   -1.9955   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4161    0.3206    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321   -1.3645    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164   -0.6342   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    1.1182   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    0.6465   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   -0.7794   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    1.1416    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    2.2639   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    2.2357    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    1.6157   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -0.7212   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.1243    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -0.2022   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.0350    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    1.0276    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    2.0075    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.4600   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -0.3470    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    1.9871    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    2.6403    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    2.1002    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    0.8895   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4542    3.1250    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6500    3.1276    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6545   -2.5847   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6909   -4.0885   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 18  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
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 11 50  1  0  0  0  0
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 16 60  1  0  0  0  0
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 17 63  1  0  0  0  0
 19 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(27-2)21-24(28-3)25(22)26/h20-21,26H,4-19H2,1-3H3

> <INCHI_KEY>
PCBROMAIRGVTNX-UHFFFAOYSA-N

> <FORMULA>
C25H44O3

> <MOLECULAR_WEIGHT>
392.624

> <EXACT_MASS>
392.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.65048351321162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-heptadecyl-4,6-dimethoxyphenol

> <ALOGPS_LOGP>
9.04

> <JCHEM_LOGP>
8.980857992333332

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.711426971188535

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5597138318299

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
119.62249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptadecyl-4,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 72  0  0  0  0  0  0  0  0999 V2000
   10.5297    0.0869    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405    0.0954   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6632   -1.2656   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   -1.5381    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740   -0.6105    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.3979    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    0.1240   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    0.2543   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.2728   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    1.4076   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    0.0971    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2825    0.6265    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382    1.7093    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    1.2248    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5051    2.5735    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8100   -0.8223   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377   -1.7912   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9320   -3.0003   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6251   -1.4884    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417   -2.4340    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3321   -1.3645    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164   -0.6342   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    1.1182   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    0.6465   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   -0.7794   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    1.1416    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    2.2639   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    2.2357    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    1.6157   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -0.7212   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.1243    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -0.2022   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.0350    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3934    0.4600   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -0.3470    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    1.9871    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    2.6403    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    2.1002    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    0.8895   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360    0.5031    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -0.6503    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3256    1.5798    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1959    2.3230    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4542    3.1250    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6500    3.1276    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7573   -1.0142   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6545   -2.5847   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6909   -4.0885   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6345   -4.0771   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409   -2.4108    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
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  2 33  1  0
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  3 35  1  0
  4 36  1  0
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 26 70  1  0
 26 71  1  0
 28 72  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      10.530   0.087   0.051  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.341   0.095  -0.884  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.663  -1.266  -0.798  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.205  -1.538   0.583  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.274  -0.611   1.243  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.907  -0.398   0.743  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.753   0.124  -0.648  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.250   0.254  -0.980  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.647   1.273  -0.105  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.124   1.408  -0.358  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.520   0.097   0.076  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.067  -0.056  -0.114  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.815   1.004   0.479  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.283   0.627   0.215  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.238   1.709   0.611  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.623   1.225   0.345  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.102   0.129   1.310  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.437  -0.305   0.786  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.437   0.640   0.833  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.643   0.389   0.196  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.669   1.319   0.216  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.505   2.574   0.892  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.810  -0.822  -0.475  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.838  -1.791  -0.537  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.932  -3.000  -1.174  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.003  -3.430  -2.006  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.625  -1.488   0.125  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.642  -2.434   0.078  0.00  0.00           O+0
HETATM   29  H   UNK     0      10.232   0.435   1.038  0.00  0.00           H+0
HETATM   30  H   UNK     0      10.938  -0.957   0.106  0.00  0.00           H+0
HETATM   31  H   UNK     0      11.310   0.747  -0.422  0.00  0.00           H+0
HETATM   32  H   UNK     0       8.688   0.913  -0.551  0.00  0.00           H+0
HETATM   33  H   UNK     0       9.663   0.287  -1.937  0.00  0.00           H+0
HETATM   34  H   UNK     0       9.555  -1.996  -0.963  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.035  -1.479  -1.641  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.147  -1.648   1.214  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.761  -2.595   0.563  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.159  -0.996   2.322  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.786   0.396   1.422  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.416   0.321   1.476  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.332  -1.365   0.855  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.116  -0.634  -1.371  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.199   1.118  -0.771  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.224   0.647  -2.033  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.883  -0.779  -0.893  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.725   1.142   0.971  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.082   2.264  -0.367  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.816   2.236   0.311  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.954   1.616  -1.434  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.991  -0.721  -0.559  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.873  -0.124   1.114  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.228  -0.202  -1.172  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.223  -1.035   0.380  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.722   1.028   1.582  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.675   2.007   0.092  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.393   0.460  -0.899  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.461  -0.347   0.693  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.117   1.987   1.701  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.064   2.640   0.050  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.313   2.100   0.475  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.683   0.890  -0.711  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.236   0.503   2.335  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.344  -0.650   1.308  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.326   1.580   1.349  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.196   2.323   1.926  0.00  0.00           H+0
HETATM   66  H   UNK     0     -10.454   3.125   0.847  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.650   3.128   0.424  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.757  -1.014  -0.974  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.655  -2.585  -2.300  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.691  -4.088  -2.819  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.634  -4.077  -1.322  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.741  -2.411   0.473  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6   38   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7    6    8   42   43                                             
CONECT    8    7    9   44   45                                             
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   13   15   56   57                                             
CONECT   15   14   16   58   59                                             
CONECT   16   15   17   60   61                                             
CONECT   17   16   18   62   63                                             
CONECT   18   17   19   27                                                  
CONECT   19   18   20   64                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   65   66   67                                             
CONECT   23   20   24   68                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   69   70   71                                             
CONECT   27   24   28   18                                                  
CONECT   28   27   72                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

RDKit          3D

72 72  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2,4-Dimethoxy-6-heptadecylphenol	MeSH
Phaffiaol	MeSH

Chemical Formula

C₂₅H₄₄O₃

Average Mass

392.6240 Da

Monoisotopic Mass

392.32905 Da

IUPAC Name

2-heptadecyl-4,6-dimethoxyphenol

Traditional Name

2-heptadecyl-4,6-dimethoxyphenol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC1=CC(OC)=CC(OC)=C1O

InChI Identifier

InChI=1S/C25H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(27-2)21-24(28-3)25(22)26/h20-21,26H,4-19H2,1-3H3

InChI Key

PCBROMAIRGVTNX-UHFFFAOYSA-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
Phaffia sp.	NPAtlas	9666180
Phormidium ectocarpi	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Phaffia rhodozyma ATCC 24201	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
4-alkoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	9.04	ALOGPS
logP	8.98	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	10.71	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	119.62 m³·mol⁻¹	ChemAxon
Polarizability	50.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013975

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016055

Chemspider ID

8153445

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9977853

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jinno S, Hata K, Shimidzu N, Okita T: Phaffiaol, a new antioxidant isolated from a yeast Phaffia rhodozyma. J Antibiot (Tokyo). 1998 May;51(5):508-11. doi: 10.7164/antibiotics.51.508. [PubMed:9666180 ]

Showing NP-Card for Phaffiaol (NP0023779)

MOL for NP0023779 (Phaffiaol)

3D MOL for NP0023779 (Phaffiaol)

3D SDF for NP0023779 (Phaffiaol)

3D-SDF for NP0023779 (Phaffiaol)

PDB for NP0023779 (Phaffiaol)

3D PDB for NP0023779 (Phaffiaol)

SMILES for NP0023779 (Phaffiaol)

INCHI for NP0023779 (Phaffiaol)

Structure for NP0023779 (Phaffiaol)

3D Structure for NP0023779 (Phaffiaol)