NP-MRD: Showing NP-Card for CRM646-A (NP0003278)

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Record Information

Version

2.0

Created at

2020-12-09 00:32:38 UTC

Updated at

2021-07-15 16:46:00 UTC

NP-MRD ID

NP0003278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CRM646-A

Provided By

NPAtlas

Description

CRM646-A is found in Acremonium sp. MT70646 and Unknown-fungus sp.. CRM646-A was first documented in 2000 (PMID: 10805586). Based on a literature review very few articles have been published on (2S,3S,4S,5R,6S)-6-{4-[(4-carboxy-3-hydroxy-5-methylphenoxy)carbonyl]-3-hydroxy-5-pentadecylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

 99101  0  0  0  0            999 V2000
    9.2642   -3.3700   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -3.5429   -0.4072 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1416   -2.4361    0.6060 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9867   -1.0687    0.0262 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6655   -0.9798   -0.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4729    0.3965   -1.3205 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    1.4820   -0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3681    1.3534    0.7255 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0153    1.4045    0.0467 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8867    1.2804    1.0512 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5399    1.3478    0.3901 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2886    0.2814   -0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0637    0.4208   -1.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1671    0.3194   -0.2546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5240    0.4678   -0.8886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6573    0.3434    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148    1.5165    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433    1.4874    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    2.5836    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507    3.8955    1.8082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1204    4.5069    3.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    5.6782    2.8141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6600    6.6844    3.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387    6.4553    4.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    7.9127    3.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541    6.2904    1.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6233    6.0083    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161    6.0938    0.9082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9004    7.1044    1.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    4.7476    1.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1838    4.1236    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    0.2404    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -0.9283    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -2.1639    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442   -0.8844    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -2.1529   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -3.2150    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -2.3166   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -3.5802   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -4.3655   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -5.6377   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -6.4148   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -6.1432   -2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -7.4577   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -8.1035   -1.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -8.1060   -3.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -5.3652   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -5.7821   -4.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -4.0928   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028   -2.7857   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6102   -4.3885   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0558   -2.7778   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -3.5843   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -4.4990    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105   -2.4436    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547   -2.6459    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -0.9008   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701   -0.3486    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -1.7038   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2041    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    0.3991   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2941    0.5564   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    1.5024    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    2.4655   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847    2.1952    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    0.4165    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    2.3338   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    0.5074   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    2.1746    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.3748    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    2.3548   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    1.2371    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.7264   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    0.2653   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.3970   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    1.3742   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.6064    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    1.1897    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -0.1678   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    1.5174   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971    2.4595    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    4.0066    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    5.4007    2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    8.6999    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    7.4137    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037    6.3342   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178    6.1615   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697    7.1923    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275    4.8485    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    3.4940    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373    0.1959    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925   -2.1661    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -3.9922    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -7.3496    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -6.6354   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -5.7943    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -8.1393   -4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -6.6075   -4.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754   -3.5262   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 35 16  1  0  0  0  0
 49 39  1  0  0  0  0
 30 20  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5 59  1  0  0  0  0
  5 60  1  0  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  0  0  0  0
  7 64  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
  9 67  1  0  0  0  0
  9 68  1  0  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 11 71  1  0  0  0  0
 11 72  1  0  0  0  0
 12 73  1  0  0  0  0
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 13 75  1  0  0  0  0
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 17 81  1  0  0  0  0
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 22 83  1  6  0  0  0
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 34 92  1  0  0  0  0
 40 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 46 97  1  0  0  0  0
 48 98  1  0  0  0  0
 49 99  1  0  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
    9.2642   -3.3700   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -3.5429   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416   -2.4361    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9867   -1.0687    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   -0.9798   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729    0.3965   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    1.4820   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    1.3534    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.4045    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.2804    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    1.3478    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.2814   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    0.4208   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.3194   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.4678   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.3434    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148    1.5165    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433    1.4874    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    2.5836    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507    3.8955    1.8082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1204    4.5069    3.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    5.6782    2.8141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6600    6.6844    3.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387    6.4553    4.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    7.9127    3.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541    6.2904    1.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6233    6.0083    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161    6.0938    0.9082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9004    7.1044    1.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    4.7476    1.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1838    4.1236    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    0.2404    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -0.9283    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -2.1639    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442   -0.8844    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -2.1529   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -3.2150    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -2.3166   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -3.5802   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -4.3655   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -5.6377   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -6.4148   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -6.1432   -2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -7.4577   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -8.1035   -1.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117083D          

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 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 35 16  1  0  0  0  0
 49 39  1  0  0  0  0
 30 20  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5 59  1  0  0  0  0
  5 60  1  0  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  0  0  0  0
  7 64  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
  9 67  1  0  0  0  0
  9 68  1  0  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 11 71  1  0  0  0  0
 11 72  1  0  0  0  0
 12 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 75  1  0  0  0  0
 13 76  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 15 79  1  0  0  0  0
 15 80  1  0  0  0  0
 17 81  1  0  0  0  0
 20 82  1  6  0  0  0
 22 83  1  6  0  0  0
 25 84  1  0  0  0  0
 26 85  1  1  0  0  0
 27 86  1  0  0  0  0
 28 87  1  6  0  0  0
 29 88  1  0  0  0  0
 30 89  1  1  0  0  0
 31 90  1  0  0  0  0
 32 91  1  0  0  0  0
 34 92  1  0  0  0  0
 40 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 46 97  1  0  0  0  0
 48 98  1  0  0  0  0
 49 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C([H])=C(OC(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C(=O)O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-24(48-36-31(41)29(39)30(40)32(49-36)34(44)45)20-26(38)28(22)35(46)47-23-17-21(2)27(33(42)43)25(37)19-23/h17-20,29-32,36-41H,3-16H2,1-2H3,(H,42,43)(H,44,45)/t29-,30-,31+,32-,36+/m0/s1

> <INCHI_KEY>
PNRVAHOSWLWYPO-QJUVDKAYSA-N

> <FORMULA>
C36H50O13

> <MOLECULAR_WEIGHT>
690.783

> <EXACT_MASS>
690.32514167

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.88189498888309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(4-carboxy-3-hydroxy-5-methylphenoxy)carbonyl]-3-hydroxy-5-pentadecylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
8.984578705

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.195137045209693

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5872235114247184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267705954976

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
177.568

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(4-carboxy-3-hydroxy-5-methylphenoxycarbonyl)-3-hydroxy-5-pentadecylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
    9.2642   -3.3700   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -3.5429   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416   -2.4361    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9867   -1.0687    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   -0.9798   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729    0.3965   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    1.4820   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    1.3534    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.4045    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.2804    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    1.3478    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.2814   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    0.4208   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.3194   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.4678   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.3434    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148    1.5165    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433    1.4874    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    2.5836    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507    3.8955    1.8082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1204    4.5069    3.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    5.6782    2.8141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6600    6.6844    3.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387    6.4553    4.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    7.9127    3.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541    6.2904    1.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6233    6.0083    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161    6.0938    0.9082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9004    7.1044    1.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    4.7476    1.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1838    4.1236    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    0.2404    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -0.9283    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -2.1639    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442   -0.8844    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -2.1529   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -3.2150    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -2.3166   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -3.5802   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -4.3655   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -5.6377   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -6.4148   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -6.1432   -2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -7.4577   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -8.1035   -1.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -8.1060   -3.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -5.3652   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -5.7821   -4.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -4.0928   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028   -2.7857   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6102   -4.3885   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0558   -2.7778   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -3.5843   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -4.4990    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105   -2.4436    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547   -2.6459    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -0.9008   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701   -0.3486    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -1.7038   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2041    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    0.3991   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2941    0.5564   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    1.5024    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    2.4655   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847    2.1952    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    0.4165    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    2.3338   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    0.5074   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    2.1746    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.3748    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    2.3548   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    1.2371    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.7264   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    0.2653   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.3970   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    1.3742   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.6064    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    1.1897    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -0.1678   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    1.5174   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971    2.4595    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    4.0066    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    5.4007    2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    8.6999    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    7.4137    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037    6.3342   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178    6.1615   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697    7.1923    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275    4.8485    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    3.4940    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373    0.1959    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925   -2.1661    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -3.9922    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -7.3496    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -6.6354   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -5.7943    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -8.1393   -4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -6.6075   -4.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754   -3.5262   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
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 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43 47  1  0
 47 48  1  0
 47 49  2  0
 35 16  1  0
 49 39  1  0
 30 20  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
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 15 79  1  0
 15 80  1  0
 17 81  1  0
 20 82  1  6
 22 83  1  6
 25 84  1  0
 26 85  1  1
 27 86  1  0
 28 87  1  6
 29 88  1  0
 30 89  1  1
 31 90  1  0
 32 91  1  0
 34 92  1  0
 40 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 46 97  1  0
 48 98  1  0
 49 99  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       9.264  -3.370  -1.407  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.129  -3.543  -0.407  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.142  -2.436   0.606  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.987  -1.069   0.026  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.665  -0.980  -0.710  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.473   0.397  -1.321  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.469   1.482  -0.300  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.368   1.353   0.726  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.015   1.405   0.047  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.887   1.280   1.051  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   1.348   0.390  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.289   0.281  -0.627  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.064   0.421  -1.260  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.167   0.319  -0.255  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.524   0.468  -0.889  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.657   0.343   0.042  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.215   1.517   0.577  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.243   1.487   1.467  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.816   2.584   2.015  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.451   3.896   1.808  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.120   4.507   3.026  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.413   5.678   2.814  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.660   6.684   3.869  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.439   6.455   4.827  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.031   7.913   3.822  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.654   6.290   1.476  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.623   6.008   0.546  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.016   6.094   0.908  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.900   7.104   1.292  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.555   4.748   1.218  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.184   4.124   0.144  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.722   0.240   1.826  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.206  -0.928   1.327  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.730  -2.164   1.728  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.144  -0.884   0.409  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.659  -2.153  -0.095  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.196  -3.215   0.302  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.626  -2.317  -1.005  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.220  -3.580  -1.442  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.389  -4.365  -0.689  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.960  -5.638  -1.092  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.063  -6.415  -0.192  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.380  -6.143  -2.300  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.931  -7.458  -2.718  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.159  -8.104  -1.939  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.249  -8.106  -3.885  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.219  -5.365  -3.075  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.683  -5.782  -4.281  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.632  -4.093  -2.641  0.00  0.00           C+0
HETATM   50  H   UNK     0       8.903  -2.786  -2.284  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.610  -4.388  -1.676  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.056  -2.778  -0.922  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.137  -3.584  -0.893  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.251  -4.499   0.159  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.111  -2.444   1.163  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.355  -2.646   1.355  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.832  -0.901  -0.672  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.970  -0.349   0.865  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.697  -1.704  -1.550  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.863  -1.204   0.019  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.524   0.399  -1.871  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.294   0.556  -2.046  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.437   1.502   0.243  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.289   2.466  -0.811  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.485   2.195   1.442  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.487   0.417   1.293  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.886   2.334  -0.508  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.942   0.507  -0.622  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.963   2.175   1.715  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.956   0.375   1.661  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.329   2.355  -0.035  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.792   1.237   1.225  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.364  -0.726  -0.130  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.101   0.265  -1.398  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.222  -0.397  -2.013  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.102   1.374  -1.844  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.109  -0.606   0.301  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.093   1.190   0.478  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.640  -0.168  -1.816  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.526   1.517  -1.317  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.797   2.459   0.256  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.590   4.007   1.160  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.329   5.401   2.877  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.332   8.700   3.300  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.548   7.414   1.615  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.004   6.334  -0.330  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.918   6.162  -0.211  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.670   7.192   0.692  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.327   4.848   2.025  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.876   3.494   0.520  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.537   0.196   2.531  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.492  -2.166   2.388  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.038  -3.992   0.277  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.530  -7.350   0.166  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.926  -6.635  -0.609  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.136  -5.794   0.724  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.530  -8.139  -4.604  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.537  -6.607  -4.780  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.275  -3.526  -3.265  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4   55   56                                             
CONECT    4    3    5   57   58                                             
CONECT    5    4    6   59   60                                             
CONECT    6    5    7   61   62                                             
CONECT    7    6    8   63   64                                             
CONECT    8    7    9   65   66                                             
CONECT    9    8   10   67   68                                             
CONECT   10    9   11   69   70                                             
CONECT   11   10   12   71   72                                             
CONECT   12   11   13   73   74                                             
CONECT   13   12   14   75   76                                             
CONECT   14   13   15   77   78                                             
CONECT   15   14   16   79   80                                             
CONECT   16   15   17   35                                                  
CONECT   17   16   18   81                                                  
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30   82                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   26   83                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   84                                                       
CONECT   26   22   27   28   85                                             
CONECT   27   26   86                                                       
CONECT   28   26   29   30   87                                             
CONECT   29   28   88                                                       
CONECT   30   28   31   20   89                                             
CONECT   31   30   90                                                       
CONECT   32   18   33   91                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   92                                                       
CONECT   35   33   36   16                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39   41   93                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   94   95   96                                             
CONECT   43   41   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   97                                                       
CONECT   47   43   48   49                                                  
CONECT   48   47   98                                                       
CONECT   49   47   39   99                                                  
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   15                                                            
CONECT   81   17                                                            
CONECT   82   20                                                            
CONECT   83   22                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   34                                                            
CONECT   93   40                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   46                                                            
CONECT   98   48                                                            
CONECT   99   49                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  202    0
END

RDKit          3D

99101  0  0  0  0  0  0  0  0999 V2000
    9.2642   -3.3700   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -3.5429   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416   -2.4361    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9867   -1.0687    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   -0.9798   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729    0.3965   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    1.4820   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    1.3534    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.4045    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.2804    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    1.3478    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.2814   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    0.4208   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.3194   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.4678   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.3434    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148    1.5165    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433    1.4874    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    2.5836    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507    3.8955    1.8082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1204    4.5069    3.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    5.6782    2.8141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6600    6.6844    3.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387    6.4553    4.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    7.9127    3.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541    6.2904    1.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6233    6.0083    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161    6.0938    0.9082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9004    7.1044    1.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    4.7476    1.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1838    4.1236    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    0.2404    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -0.9283    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -2.1639    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442   -0.8844    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -2.1529   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -3.2150    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -2.3166   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -3.5802   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -4.3655   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -5.6377   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -6.4148   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -6.1432   -2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -7.4577   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -8.1035   -1.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -8.1060   -3.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -5.3652   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -5.7821   -4.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -4.0928   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028   -2.7857   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6102   -4.3885   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0558   -2.7778   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -3.5843   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -4.4990    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105   -2.4436    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547   -2.6459    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -0.9008   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701   -0.3486    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -1.7038   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2041    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    0.3991   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2941    0.5564   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    1.5024    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    2.4655   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847    2.1952    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    0.4165    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    2.3338   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    0.5074   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    2.1746    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.3748    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    2.3548   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    1.2371    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.7264   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    0.2653   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.3970   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    1.3742   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.6064    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    1.1897    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -0.1678   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    1.5174   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971    2.4595    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    4.0066    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    5.4007    2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    8.6999    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    7.4137    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037    6.3342   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178    6.1615   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697    7.1923    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275    4.8485    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    3.4940    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373    0.1959    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925   -2.1661    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -3.9922    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -7.3496    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -6.6354   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -5.7943    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -8.1393   -4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -6.6075   -4.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754   -3.5262   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-{4-[(4-carboxy-3-hydroxy-5-methylphenoxy)carbonyl]-3-hydroxy-5-pentadecylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
CRM646 a	MeSH

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

(2S,3S,4S,5R,6S)-6-{4-[(4-carboxy-3-hydroxy-5-methylphenoxy)carbonyl]-3-hydroxy-5-pentadecylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[4-(4-carboxy-3-hydroxy-5-methylphenoxycarbonyl)-3-hydroxy-5-pentadecylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(O)=C1C(=O)OC1=CC(O)=C(C(O)=O)C(C)=C1

InChI Identifier

InChI=1S/C36H50O13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-24(48-36-31(41)29(39)30(40)32(49-36)34(44)45)20-26(38)28(22)35(46)47-23-17-21(2)27(33(42)43)25(37)19-23/h17-20,29-32,36-41H,3-16H2,1-2H3,(H,42,43)(H,44,45)/t29-,30-,31+,32-,36+/m0/s1

InChI Key

PNRVAHOSWLWYPO-QJUVDKAYSA-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
Acremonium sp. MT70646	Fungi	KNApSAcK
Unknown-fungus sp.	NPAtlas	10805586

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	5.31	ALOGPS
logP	8.98	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	177.57 m³·mol⁻¹	ChemAxon
Polarizability	74.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011779

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9673307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ko HR, Kim BY, Oh WK, Kang DO, Lee HS, Koshino H, Osada H, Mheen TI, Ahn JS: CRM646-A and -B, novel fungal metabolites that inhibit heparinase. J Antibiot (Tokyo). 2000 Feb;53(2):211-4. doi: 10.7164/antibiotics.53.211. [PubMed:10805586 ]

Showing NP-Card for CRM646-A (NP0003278)

MOL for NP0003278 (CRM646-A)

3D MOL for NP0003278 (CRM646-A)

3D SDF for NP0003278 (CRM646-A)

3D-SDF for NP0003278 (CRM646-A)

PDB for NP0003278 (CRM646-A)

3D PDB for NP0003278 (CRM646-A)

SMILES for NP0003278 (CRM646-A)

INCHI for NP0003278 (CRM646-A)

Structure for NP0003278 (CRM646-A)

3D Structure for NP0003278 (CRM646-A)