NP-MRD: Showing NP-Card for Erythrolic acid A (NP0010676)

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Record Information

Version

1.0

Created at

2021-01-05 20:06:54 UTC

Updated at

2021-07-15 17:06:46 UTC

NP-MRD ID

NP0010676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erythrolic acid A

Provided By

NPAtlas

Description

Erythrolic acid A, also known as erythrolate a, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Erythrolic acid A is found in Erythrobacter sp. It was first documented in 2012 (PMID: 22384985). Based on a literature review very few articles have been published on Erythrolic acid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

 78 78  0  0  0  0            999 V2000
   -7.4006    0.0498    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6059    0.7120    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4141    0.1819    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7030    0.7198   -1.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3015   -0.3188   -2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8041   -1.3903   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178   -0.0104   -3.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727    1.9497    0.7981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3578    1.6162    0.8973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0908    0.6030   -0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6010    0.1355   -0.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6133   -0.8482   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.2851   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.5450    1.0284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9097   -1.7791    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -0.5250    1.6059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6149   -0.9827    1.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0869   -0.4621   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.6559   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.1815    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.7320   -1.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3275    0.0590   -1.3280 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3007    0.0866   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -0.5554    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618    0.7246   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    0.8512    0.5560 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7822    0.1730    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    0.3335    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   -0.2624    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3297   -0.0854    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205   -0.6241    0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3071    0.6931    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0978   -1.0285   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758   -1.2154   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -0.5976   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724   -0.7960   -1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9336   -0.9120    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3488   -0.1408    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031    0.7493    3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -0.7491    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8028    0.9242   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1449    1.6228   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357   -0.6742   -4.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    2.5369   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    2.6198    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    2.5815    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721    1.3748    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018    1.0079   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937   -0.3305    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -0.4391   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -1.8076   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -1.0364   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    1.9513    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    0.0489    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -2.4912    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.6122    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -0.8768    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.1413    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -0.9413    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.2154   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -0.7897   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -1.5823   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    0.2562    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.7937   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.9620   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -1.0322   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.5006   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -1.3343    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492   -1.1399    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.1809    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    1.1993   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244    1.9351    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    0.4329    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9080    0.9436    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989    0.2641    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118   -1.5179   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681   -1.8186   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085   -1.3633   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 27  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  1  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 28 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 36 78  1  0  0  0  0
M  END

     RDKit          3D

 78 78  0  0  0  0  0  0  0  0999 V2000
   -7.4006    0.0498    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6059    0.7120    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4141    0.1819    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7030    0.7198   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3015   -0.3188   -2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8041   -1.3903   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178   -0.0104   -3.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727    1.9497    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578    1.6162    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    0.6030   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    0.1355   -0.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6133   -0.8482   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.2851   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.5450    1.0284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9097   -1.7791    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -0.5250    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -0.9827    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.4621   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.6559   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.1815    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.7320   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    0.0590   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    0.0866   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -0.5554    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618    0.7246   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    0.8512    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    0.1730    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    0.3335    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   -0.2624    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3297   -0.0854    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205   -0.6241    0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3071    0.6931    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0978   -1.0285   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758   -1.2154   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -0.5976   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724   -0.7960   -1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9336   -0.9120    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3488   -0.1408    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031    0.7493    3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -0.7491    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8028    0.9242   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1449    1.6228   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357   -0.6742   -4.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    2.5369   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    2.6198    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    2.5815    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721    1.3748    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018    1.0079   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937   -0.3305    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -0.4391   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3539   -2.4912    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.6122    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6008   -2.1413    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -0.9413    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.2154   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -0.7897   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -1.5823   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    0.2562    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.7937   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.9620   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -1.0322   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.5006   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -1.3343    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492   -1.1399    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.1809    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    1.1993   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244    1.9351    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    0.4329    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9080    0.9436    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989    0.2641    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118   -1.5179   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681   -1.8186   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085   -1.3633   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  1
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 36 78  1  0
M  END


  Mrv1652307012121333D          

 78 78  0  0  0  0            999 V2000
   -7.4006    0.0498    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6059    0.7120    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4141    0.1819    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7030    0.7198   -1.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3015   -0.3188   -2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8041   -1.3903   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178   -0.0104   -3.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727    1.9497    0.7981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3578    1.6162    0.8973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0908    0.6030   -0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6010    0.1355   -0.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6133   -0.8482   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.2851   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.5450    1.0284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9097   -1.7791    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -0.5250    1.6059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6149   -0.9827    1.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0869   -0.4621   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.6559   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.1815    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.7320   -1.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3275    0.0590   -1.3280 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3007    0.0866   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -0.5554    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618    0.7246   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    0.8512    0.5560 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7822    0.1730    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    0.3335    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   -0.2624    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3297   -0.0854    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205   -0.6241    0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3071    0.6931    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0978   -1.0285   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758   -1.2154   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -0.5976   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724   -0.7960   -1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9336   -0.9120    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3488   -0.1408    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031    0.7493    3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -0.7491    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8028    0.9242   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1449    1.6228   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357   -0.6742   -4.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    2.5369   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    2.6198    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    2.5815    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721    1.3748    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018    1.0079   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937   -0.3305    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -0.4391   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -1.8076   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -1.0364   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    1.9513    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    0.0489    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -2.4912    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.6122    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -0.8768    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.1413    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -0.9413    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.2154   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -0.7897   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -1.5823   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    0.2562    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.7937   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.9620   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -1.0322   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.5006   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -1.3343    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492   -1.1399    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.1809    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    1.1993   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244    1.9351    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    0.4329    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9080    0.9436    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989    0.2641    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118   -1.5179   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681   -1.8186   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085   -1.3633   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 27  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  1  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 28 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 36 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(O[H])C(=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])C([H])([H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C(\[H])C([H])([H])C(=O)O[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O7/c1-20(10-13-23-19-24(28(34)35)14-15-25(23)30)7-5-8-21(2)11-16-26(31)29(4,36)18-6-9-22(3)12-17-27(32)33/h8,10,12,14-15,19,26,30-31,36H,5-7,9,11,13,16-18H2,1-4H3,(H,32,33)(H,34,35)/b20-10+,21-8+,22-12-/t26-,29+/m0/s1

> <INCHI_KEY>
SUWYEZQQUCEUCJ-PXBVVGOYSA-N

> <FORMULA>
C29H42O7

> <MOLECULAR_WEIGHT>
502.648

> <EXACT_MASS>
502.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.34697156934982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,6E,11R,15Z)-17-carboxy-10,11-dihydroxy-3,7,11,15-tetramethylheptadeca-2,6,15-trien-1-yl]-4-hydroxybenzoic acid

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
5.541383711000003

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.708676651052191

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.099388900640929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2072666086636863

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
144.08369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,6E,11R,15Z)-17-carboxy-10,11-dihydroxy-3,7,11,15-tetramethylheptadeca-2,6,15-trien-1-yl]-4-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 78  0  0  0  0  0  0  0  0999 V2000
   -7.4006    0.0498    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6059    0.7120    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4141    0.1819    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7030    0.7198   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3015   -0.3188   -2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8041   -1.3903   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178   -0.0104   -3.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727    1.9497    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578    1.6162    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    0.6030   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    0.1355   -0.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6133   -0.8482   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.2851   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.5450    1.0284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9097   -1.7791    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -0.5250    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -0.9827    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.4621   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.6559   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.1815    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.7320   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    0.0590   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    0.0866   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -0.5554    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618    0.7246   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    0.8512    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    0.1730    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    0.3335    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   -0.2624    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3297   -0.0854    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205   -0.6241    0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3071    0.6931    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0978   -1.0285   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758   -1.2154   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -0.5976   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724   -0.7960   -1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9336   -0.9120    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3488   -0.1408    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031    0.7493    3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -0.7491    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8028    0.9242   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1449    1.6228   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357   -0.6742   -4.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    2.5369   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    2.6198    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    2.5815    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721    1.3748    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018    1.0079   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937   -0.3305    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -0.4391   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -1.8076   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -1.0364   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    1.9513    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    0.0489    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -2.4912    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.6122    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -0.8768    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.1413    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -0.9413    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.2154   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -0.7897   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -1.5823   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    0.2562    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.7937   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.9620   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -1.0322   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.5006   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -1.3343    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492   -1.1399    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.1809    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    1.1993   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244    1.9351    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    0.4329    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9080    0.9436    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989    0.2641    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118   -1.5179   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681   -1.8186   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085   -1.3633   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  1
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 36 78  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.401   0.050   2.372  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.606   0.712   1.040  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.414   0.182   0.162  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.703   0.720  -1.165  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.302  -0.319  -2.181  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.804  -1.390  -1.827  0.00  0.00           O+0
HETATM    7  O   UNK     0      -8.518  -0.010  -3.503  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.873   1.950   0.798  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.358   1.616   0.897  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.091   0.603  -0.137  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.601   0.136  -0.224  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.613  -0.848  -1.368  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.880   1.285  -0.499  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.208  -0.545   1.028  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.910  -1.779   1.109  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.891  -0.525   1.606  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.615  -0.983   1.123  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.087  -0.462  -0.043  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.307  -0.656  -1.432  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.292   0.182   0.120  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.046   0.732  -1.018  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.328   0.059  -1.328  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.301   0.087  -0.215  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.123  -0.555   1.099  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.462   0.725  -0.436  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.542   0.851   0.556  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.782   0.173   0.092  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.953   0.334   0.825  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.125  -0.262   0.444  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.330  -0.085   1.222  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.421  -0.624   0.888  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.307   0.693   2.368  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.098  -1.028  -0.697  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.976  -1.215  -1.448  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.790  -0.598  -1.040  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.672  -0.796  -1.803  0.00  0.00           O+0
HETATM   37  H   UNK     0      -7.934  -0.912   2.354  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.349  -0.141   2.606  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.803   0.749   3.129  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.924  -0.749   0.436  0.00  0.00           H+0
HETATM   41  H   UNK     0      -9.803   0.924  -1.267  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.145   1.623  -1.464  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.236  -0.674  -4.218  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.111   2.537  -0.073  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.034   2.620   1.694  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.880   2.582   0.578  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.172   1.375   1.934  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.402   1.008  -1.121  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.694  -0.331   0.004  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.063  -0.439  -2.235  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.193  -1.808  -0.994  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.683  -1.036  -1.674  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.910   1.951   0.202  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.863   0.049   1.837  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.354  -2.491   1.483  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.692   0.612   1.893  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.020  -0.877   2.740  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.601  -2.141   0.987  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.102  -0.941   2.045  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.829   0.215  -1.827  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.584  -0.790  -2.116  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.927  -1.582  -1.496  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.614   0.256   1.148  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.352   1.794  -0.679  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.428   0.962  -1.914  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.199  -1.032  -1.583  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.763   0.501  -2.261  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.312  -1.334   1.016  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.049  -1.140   1.337  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.878   0.181   1.858  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.631   1.199  -1.412  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.824   1.935   0.697  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.247   0.433   1.536  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.908   0.944   1.706  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.499   0.264   3.280  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.012  -1.518  -1.030  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.968  -1.819  -2.340  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.708  -1.363  -2.626  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5   41   42                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5   43                                                       
CONECT    8    2    9   44   45                                             
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   13   14                                             
CONECT   12   11   50   51   52                                             
CONECT   13   11   53                                                       
CONECT   14   11   15   16   54                                             
CONECT   15   14   55                                                       
CONECT   16   14   17   56   57                                             
CONECT   17   16   18   58   59                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   60   61   62                                             
CONECT   20   18   21   63                                                  
CONECT   21   20   22   64   65                                             
CONECT   22   21   23   66   67                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   68   69   70                                             
CONECT   25   23   26   71                                                  
CONECT   26   25   27   72   73                                             
CONECT   27   26   28   35                                                  
CONECT   28   27   29   74                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   75                                                       
CONECT   33   29   34   76                                                  
CONECT   34   33   35   77                                                  
CONECT   35   34   36   27                                                  
CONECT   36   35   78                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  156    0
END

RDKit          3D

78 78  0  0  0  0  0  0  0  0999 V2000
   -7.4006    0.0498    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6059    0.7120    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4141    0.1819    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7030    0.7198   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3015   -0.3188   -2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8041   -1.3903   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178   -0.0104   -3.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727    1.9497    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578    1.6162    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    0.6030   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    0.1355   -0.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6133   -0.8482   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.2851   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.5450    1.0284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9097   -1.7791    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -0.5250    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -0.9827    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.4621   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.6559   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.1815    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.7320   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    0.0590   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    0.0866   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -0.5554    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618    0.7246   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    0.8512    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    0.1730    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    0.3335    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   -0.2624    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3297   -0.0854    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205   -0.6241    0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3071    0.6931    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0978   -1.0285   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758   -1.2154   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -0.5976   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724   -0.7960   -1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9336   -0.9120    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3488   -0.1408    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031    0.7493    3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -0.7491    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8028    0.9242   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1449    1.6228   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357   -0.6742   -4.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    2.5369   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    2.6198    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    2.5815    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721    1.3748    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018    1.0079   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937   -0.3305    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -0.4391   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -1.8076   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -1.0364   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    1.9513    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    0.0489    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -2.4912    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.6122    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -0.8768    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.1413    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -0.9413    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.2154   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -0.7897   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -1.5823   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    0.2562    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.7937   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.9620   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -1.0322   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.5006   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -1.3343    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492   -1.1399    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.1809    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    1.1993   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244    1.9351    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    0.4329    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9080    0.9436    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989    0.2641    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118   -1.5179   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681   -1.8186   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085   -1.3633   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  1  0
 14 16  1  0
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 17 18  1  0
 18 19  1  0
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 20 21  1  0
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 22 23  1  0
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 29 30  1  0
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 29 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
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 12 52  1  0
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 33 76  1  0
 34 77  1  0
 36 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Erythrolate a	Generator
3-[(2E,6E,10S,11R,15Z)-17-Carboxy-10,11-dihydroxy-3,7,11,15-tetramethylheptadeca-2,6,15-trien-1-yl]-4-hydroxybenzoate	Generator

Chemical Formula

C₂₉H₄₂O₇

Average Mass

502.6480 Da

Monoisotopic Mass

502.29305 Da

IUPAC Name

3-[(2E,6E,11R,15Z)-17-carboxy-10,11-dihydroxy-3,7,11,15-tetramethylheptadeca-2,6,15-trien-1-yl]-4-hydroxybenzoic acid

Traditional Name

3-[(2E,6E,11R,15Z)-17-carboxy-10,11-dihydroxy-3,7,11,15-tetramethylheptadeca-2,6,15-trien-1-yl]-4-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

C\C(CC[C@H](O)[C@](C)(O)CCC\C(C)=C/CC(O)=O)=C/CC\C(C)=C\CC1=C(O)C=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C29H42O7/c1-20(10-13-23-19-24(28(34)35)14-15-25(23)30)7-5-8-21(2)11-16-26(31)29(4,36)18-6-9-22(3)12-17-27(32)33/h8,10,12,14-15,19,26,30-31,36H,5-7,9,11,13,16-18H2,1-4H3,(H,32,33)(H,34,35)/b20-10+,21-8+,22-12-/t26-,29+/m0/s1

InChI Key

SUWYEZQQUCEUCJ-PXBVVGOYSA-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
Erythrobacter sp.	NPAtlas	22384985

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Long-chain fatty acid
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Branched fatty acid
Hydroxy fatty acid
Phenol
Methyl-branched fatty acid
Monocyclic benzene moiety
Benzenoid
Unsaturated fatty acid
Fatty acid
Fatty acyl
Tertiary alcohol
1,2-diol
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	4.11	ALOGPS
logP	5.54	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	144.08 m³·mol⁻¹	ChemAxon
Polarizability	57.35 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

NPA018221

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57379057

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu Y, Legako AG, Espindola AP, MacMillan JB: Erythrolic acids A-E, meroterpenoids from a marine-derived Erythrobacter sp. J Org Chem. 2012 Apr 6;77(7):3401-7. doi: 10.1021/jo300197z. Epub 2012 Mar 12. [PubMed:22384985 ]

Showing NP-Card for Erythrolic acid A (NP0010676)

MOL for NP0010676 (Erythrolic acid A)

3D MOL for NP0010676 (Erythrolic acid A)

3D SDF for NP0010676 (Erythrolic acid A)

3D-SDF for NP0010676 (Erythrolic acid A)

PDB for NP0010676 (Erythrolic acid A)

3D PDB for NP0010676 (Erythrolic acid A)

SMILES for NP0010676 (Erythrolic acid A)

INCHI for NP0010676 (Erythrolic acid A)

Structure for NP0010676 (Erythrolic acid A)

3D Structure for NP0010676 (Erythrolic acid A)