NP-MRD: Showing NP-Card for Erythrolic acid B (NP0010677)

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Record Information

Version

1.0

Created at

2021-01-05 20:06:56 UTC

Updated at

2021-07-15 17:06:46 UTC

NP-MRD ID

NP0010677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erythrolic acid B

Provided By

NPAtlas

Description

Erythrolic acid B 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 3-[(2E,6E,11R,15Z)-17-carboxy-11-hydroxy-3,7,11,15-tetramethyl-10-oxoheptadeca-2,6,15-trien-1-yl]-4-hydroxybenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

 76 76  0  0  0  0            999 V2000
   -7.8915   -0.0091   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737   -0.6403    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051   -1.5120    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9433   -2.2575    2.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9653   -1.8761    3.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9082   -2.4272    4.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9272   -0.9488    3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -0.3230    1.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9056   -0.6730    0.5823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7037    0.0336   -0.6870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4209    1.4932   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2393    2.1012   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    2.2575    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    1.6604    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    2.4063    1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.9624   -0.2471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7914    1.9934   -0.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4578    1.2828   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.4208   -2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.3891   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    0.6412   -0.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8479    1.6278   -1.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0898    0.9915   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    0.1252   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    1.1923   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553    0.5443   -1.4173 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9479   -0.3410   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -0.4880    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933   -1.2804    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -1.3569    3.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -0.6989    3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -2.1447    4.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8629   -1.9942    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -1.8794    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178   -1.0541   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -0.9496   -1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202   -0.6838   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0183    0.1416   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993    0.9799   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1777   -1.7030    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9758   -2.1305    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1049   -3.3655    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6391   -1.0131    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    0.8073    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.6667    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -1.7974    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -0.5037    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.4631   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -0.1542   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    2.1795   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    1.3639   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    3.1033   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    3.0903    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.3745   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.2777    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    2.6686   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    2.6207    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    0.6914   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.6453   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    0.4320   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    2.0188    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.0372    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -0.0676   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    2.2411   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    2.3237   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    0.0925   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -0.9421   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.4947   -3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    1.8126   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2321    1.3403   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -0.0943   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453    0.0769    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505   -2.3308    4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -2.6241    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4741   -2.4354    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137   -0.3616   -2.4083 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  1  0  0  0
 11 14  1  0  0  0  0
 14 15  2  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
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 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
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END

     RDKit          3D

 76 76  0  0  0  0  0  0  0  0999 V2000
   -7.8915   -0.0091   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737   -0.6403    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051   -1.5120    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9433   -2.2575    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9653   -1.8761    3.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9082   -2.4272    4.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9272   -0.9488    3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -0.3230    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056   -0.6730    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.0336   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    1.4932   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2393    2.1012   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    2.2575    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    1.6604    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    2.4063    1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.9624   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.9934   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    1.2828   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.4208   -2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.3891   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    0.6412   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    1.6278   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.9915   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    0.1252   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    1.1923   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553    0.5443   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479   -0.3410   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -0.4880    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933   -1.2804    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -1.3569    3.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -0.6989    3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -2.1447    4.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8629   -1.9942    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -1.8794    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178   -1.0541   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -0.9496   -1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202   -0.6838   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0183    0.1416   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993    0.9799   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1777   -1.7030    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9758   -2.1305    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1049   -3.3655    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6391   -1.0131    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    0.8073    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.6667    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -1.7974    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -0.5037    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.4631   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -0.1542   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    2.1795   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    1.3639   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    3.1033   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    3.0903    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.3745   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.2777    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    2.6686   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    2.6207    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    0.6914   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.6453   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    0.4320   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    2.0188    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.0372    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -0.0676   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    2.2411   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    2.3237   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    0.0925   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -0.9421   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.4947   -3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    1.8126   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2321    1.3403   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -0.0943   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453    0.0769    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505   -2.3308    4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -2.6241    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4741   -2.4354    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137   -0.3616   -2.4083 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  1
 11 14  1  0
 14 15  2  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
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 36 76  1  0
M  END


  Mrv1652307012121333D          

 76 76  0  0  0  0            999 V2000
   -7.8915   -0.0091   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737   -0.6403    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051   -1.5120    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9433   -2.2575    2.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9653   -1.8761    3.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9082   -2.4272    4.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9272   -0.9488    3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -0.3230    1.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9056   -0.6730    0.5823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7037    0.0336   -0.6870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4209    1.4932   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2393    2.1012   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    2.2575    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    1.6604    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    2.4063    1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.9624   -0.2471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7914    1.9934   -0.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4578    1.2828   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.4208   -2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.3891   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    0.6412   -0.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8479    1.6278   -1.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0898    0.9915   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    0.1252   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    1.1923   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553    0.5443   -1.4173 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9479   -0.3410   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -0.4880    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933   -1.2804    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -1.3569    3.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -0.6989    3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -2.1447    4.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8629   -1.9942    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -1.8794    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178   -1.0541   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -0.9496   -1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202   -0.6838   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0183    0.1416   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993    0.9799   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1777   -1.7030    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9758   -2.1305    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1049   -3.3655    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6391   -1.0131    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    0.8073    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.6667    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -1.7974    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -0.5037    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.4631   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -0.1542   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    2.1795   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    1.3639   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    3.1033   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    3.0903    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.3745   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.2777    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    2.6686   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    2.6207    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    0.6914   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.6453   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    0.4320   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    2.0188    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.0372    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -0.0676   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    2.2411   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    2.3237   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    0.0925   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -0.9421   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.4947   -3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    1.8126   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2321    1.3403   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -0.0943   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453    0.0769    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505   -2.3308    4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -2.6241    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4741   -2.4354    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137   -0.3616   -2.4083 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  1  0  0  0
 11 14  1  0  0  0  0
 14 15  2  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
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  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
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 13 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
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 19 60  1  0  0  0  0
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 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 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
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010677

> <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(=O)[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/C29H40O7/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/h8,10,12,14-15,19,30,36H,5-7,9,11,13,16-18H2,1-4H3,(H,32,33)(H,34,35)/b20-10+,21-8+,22-12-/t29-/m1/s1

> <INCHI_KEY>
GCHOHSURWKHMBA-FLXCRFBSSA-N

> <FORMULA>
C29H40O7

> <MOLECULAR_WEIGHT>
500.632

> <EXACT_MASS>
500.277403628

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.9104020429228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
6.104911416666665

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.680193513361369

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.076038391427857

> <JCHEM_PKA_STRONGEST_BASIC>
-3.553499715575917

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
143.26139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 76  0  0  0  0  0  0  0  0999 V2000
   -7.8915   -0.0091   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737   -0.6403    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051   -1.5120    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9433   -2.2575    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9653   -1.8761    3.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9082   -2.4272    4.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9272   -0.9488    3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -0.3230    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056   -0.6730    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.0336   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    1.4932   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2393    2.1012   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    2.2575    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    1.6604    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    2.4063    1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.9624   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.9934   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    1.2828   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.4208   -2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.3891   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    0.6412   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    1.6278   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.9915   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    0.1252   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    1.1923   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553    0.5443   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479   -0.3410   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -0.4880    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933   -1.2804    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -1.3569    3.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -0.6989    3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -2.1447    4.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8629   -1.9942    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -1.8794    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178   -1.0541   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -0.9496   -1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202   -0.6838   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0183    0.1416   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993    0.9799   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1777   -1.7030    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9758   -2.1305    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1049   -3.3655    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6391   -1.0131    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    0.8073    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.6667    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -1.7974    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -0.5037    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.4631   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -0.1542   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    2.1795   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    1.3639   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    3.1033   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    3.0903    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.3745   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.2777    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    2.6686   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    2.6207    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    0.6914   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.6453   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    0.4320   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    2.0188    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.0372    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -0.0676   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    2.2411   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    2.3237   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    0.0925   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -0.9421   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.4947   -3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    1.8126   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2321    1.3403   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -0.0943   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453    0.0769    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505   -2.3308    4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -2.6241    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4741   -2.4354    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137   -0.3616   -2.4083 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  1
 11 14  1  0
 14 15  2  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
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 36 76  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      -7.891  -0.009  -0.524  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.374  -0.640   0.752  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.205  -1.512   1.316  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.943  -2.257   2.545  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.965  -1.876   3.575  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.908  -2.427   4.685  0.00  0.00           O+0
HETATM    7  O   UNK     0      -9.927  -0.949   3.290  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.093  -0.323   1.378  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.906  -0.673   0.582  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.704   0.034  -0.687  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.421   1.493  -0.565  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.239   2.101  -1.972  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.359   2.257   0.055  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.107   1.660   0.161  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.082   2.406   1.114  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.879   0.962  -0.247  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.791   1.993  -0.504  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.458   1.283  -0.910  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.414   0.421  -2.120  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.591   1.389  -0.240  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.777   0.641  -0.727  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.848   1.628  -1.081  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.090   0.992  -1.565  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.111   0.125  -2.755  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.221   1.192  -0.916  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.455   0.544  -1.417  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.948  -0.341  -0.327  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.281  -0.488   0.871  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.693  -1.280   1.891  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.905  -1.357   3.109  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.843  -0.699   3.226  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.267  -2.145   4.194  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.863  -1.994   1.726  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.568  -1.879   0.541  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.118  -1.054  -0.493  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.835  -0.950  -1.674  0.00  0.00           O+0
HETATM   37  H   UNK     0      -7.820  -0.684  -1.381  0.00  0.00           H+0
HETATM   38  H   UNK     0      -9.018   0.142  -0.394  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.499   0.980  -0.709  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.178  -1.703   0.828  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.976  -2.131   3.030  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.105  -3.365   2.355  0.00  0.00           H+0
HETATM   43  H   UNK     0     -10.639  -1.013   2.582  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.078   0.807   1.521  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.008  -0.667   2.443  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.899  -1.797   0.344  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.978  -0.504   1.239  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.809  -0.463  -1.220  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.560  -0.154  -1.401  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.250   2.180  -2.442  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.667   1.364  -2.553  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.816   3.103  -1.923  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.964   3.090   0.371  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.986   0.375  -1.167  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.466   0.278   0.536  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.068   2.669  -1.350  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.582   2.621   0.357  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.214   0.691  -2.849  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.612  -0.645  -1.827  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.568   0.432  -2.621  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.615   2.019   0.638  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.131   0.037   0.163  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.538  -0.068  -1.519  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.042   2.241  -0.183  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.480   2.324  -1.866  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.080   0.093  -3.171  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.361  -0.942  -2.493  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.763   0.495  -3.564  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.319   1.813  -0.022  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.232   1.340  -1.610  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.277  -0.094  -2.300  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.345   0.077   1.012  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.251  -2.331   4.324  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.194  -2.624   2.535  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.474  -2.435   0.410  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.514  -0.362  -2.408  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                                                  
CONECT   15   14                                                            
CONECT   16   14   17   54   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   58   59   60                                             
CONECT   20   18   21   61                                                  
CONECT   21   20   22   62   63                                             
CONECT   22   21   23   64   65                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   66   67   68                                             
CONECT   25   23   26   69                                                  
CONECT   26   25   27   70   71                                             
CONECT   27   26   28   35                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   73                                                       
CONECT   33   29   34   74                                                  
CONECT   34   33   35   75                                                  
CONECT   35   34   36   27                                                  
CONECT   36   35   76                                                       
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   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  152    0
END

RDKit          3D

76 76  0  0  0  0  0  0  0  0999 V2000
   -7.8915   -0.0091   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737   -0.6403    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051   -1.5120    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9433   -2.2575    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9653   -1.8761    3.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9082   -2.4272    4.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9272   -0.9488    3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -0.3230    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056   -0.6730    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.0336   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    1.4932   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2393    2.1012   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    2.2575    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    1.6604    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    2.4063    1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7914    1.9934   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    1.2828   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5909    1.3891   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    0.6412   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    1.6278   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.9915   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    0.1252   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    1.1923   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553    0.5443   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479   -0.3410   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -0.4880    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933   -1.2804    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -1.3569    3.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -0.6989    3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -2.1447    4.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8629   -1.9942    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -1.8794    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178   -1.0541   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -0.9496   -1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202   -0.6838   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0183    0.1416   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993    0.9799   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1777   -1.7030    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9758   -2.1305    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1049   -3.3655    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6391   -1.0131    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    0.8073    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.6667    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -1.7974    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -0.5037    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.4631   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -0.1542   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    2.1795   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    1.3639   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    3.1033   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    3.0903    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.3745   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.2777    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    2.6686   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    2.6207    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    0.6914   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.6453   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    0.4320   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    2.0188    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.0372    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -0.0676   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    2.2411   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    2.3237   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    0.0925   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -0.9421   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.4947   -3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    1.8126   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2321    1.3403   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -0.0943   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453    0.0769    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505   -2.3308    4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -2.6241    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4741   -2.4354    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137   -0.3616   -2.4083 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
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(2E,6E,11R,15Z)-17-Carboxy-11-hydroxy-3,7,11,15-tetramethyl-10-oxoheptadeca-2,6,15-trien-1-yl]-4-hydroxybenzoate	Generator
Erythrolate b	Generator

Chemical Formula

C₂₉H₄₀O₇

Average Mass

500.6320 Da

Monoisotopic Mass

500.27740 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C\C(CCC(=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/C29H40O7/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/h8,10,12,14-15,19,30,36H,5-7,9,11,13,16-18H2,1-4H3,(H,32,33)(H,34,35)/b20-10+,21-8+,22-12-/t29-/m1/s1

InChI Key

GCHOHSURWKHMBA-FLXCRFBSSA-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

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.05	ALOGPS
logP	6.1	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	143.26 m³·mol⁻¹	ChemAxon
Polarizability	56.91 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

NPA012774

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57379058

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 B (NP0010677)

MOL for NP0010677 (Erythrolic acid B)

3D MOL for NP0010677 (Erythrolic acid B)

3D SDF for NP0010677 (Erythrolic acid B)

3D-SDF for NP0010677 (Erythrolic acid B)

PDB for NP0010677 (Erythrolic acid B)

3D PDB for NP0010677 (Erythrolic acid B)

SMILES for NP0010677 (Erythrolic acid B)

INCHI for NP0010677 (Erythrolic acid B)

Structure for NP0010677 (Erythrolic acid B)

3D Structure for NP0010677 (Erythrolic acid B)