NP-MRD: Showing NP-Card for Cryptoporic acid Q (NP0011678)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:17:48 UTC

Updated at

2021-07-15 17:09:36 UTC

NP-MRD ID

NP0011678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptoporic acid Q

Provided By

NPAtlas

Description

Cryptoporic acid Q is also known as cryptopate Q. Cryptoporic acid Q is found in Fomitella and Vanderbylia fraxinea. Based on a literature review very few articles have been published on Cryptoporic acid Q.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116583D          

 72 73  0  0  0  0            999 V2000
    0.0026    1.1394   -2.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.9962   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.7246   -1.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1769    0.8489   -1.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7682   -0.0664    0.0659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5559   -0.8573   -0.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7476   -1.5046   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -1.8692    0.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2340   -2.6054    1.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5776   -2.3551    0.7258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8969   -0.8836    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1368   -0.8271   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -0.3946    1.9534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7381    0.9597    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    1.6384    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850    3.0578    2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.0434    4.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    0.1464   -0.4892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200   -0.4625   -0.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9664    0.4498   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -0.2721   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9845    0.0588   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.9150   -2.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.5518   -1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -0.2640   -3.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198   -0.0126    0.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2195   -0.7616    0.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1148   -2.2147    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -2.8757    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -2.9310    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    1.4384    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.0110    2.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    2.2227    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    3.6077    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.7815   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    0.6297   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    2.0778   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    2.6264   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    1.5675   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.3128   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.6190    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6086   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -2.5524   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.9584   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -1.3430    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -2.6080    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -2.3776    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -3.7148    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -2.7630    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -2.9337   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    0.1522   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236   -1.1620    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -1.5506   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -0.5017    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290   -1.0061    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    3.0542    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    3.5124    3.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148    3.5731    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.8174    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -1.1679    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.0473   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -1.3442   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -0.7867   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003    0.8104   -3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.7626   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -0.3839    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -0.5243    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -0.3529    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993   -2.5360    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    4.0738    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    3.6974    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    4.1312   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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  6  0  0  0
  6  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  6  0  0  0
 11 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
 15 17  2  0  0  0  0
  6 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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 18  2  1  0  0  0  0
 11  5  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  1  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 18 59  1  1  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 21 62  1  6  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  1  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 30 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
    0.0026    1.1394   -2.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.9962   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.7246   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    0.8489   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.0664    0.0659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5559   -0.8573   -0.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7476   -1.5046   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -1.8692    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -2.6054    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -2.3551    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.8836    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1368   -0.8271   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -0.3946    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381    0.9597    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    1.6384    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850    3.0578    2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.0434    4.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    0.1464   -0.4892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200   -0.4625   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    0.4498   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -0.2721   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9845    0.0588   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.9150   -2.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.5518   -1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -0.2640   -3.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198   -0.0126    0.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2195   -0.7616    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -2.2147    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -2.8757    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -2.9310    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    1.4384    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.0110    2.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    2.2227    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    3.6077    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.7815   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    0.6297   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    2.0778   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    2.6264   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    1.5675   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.3128   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.6190    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6086   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -2.5524   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.9584   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -1.3430    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -2.6080    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -2.3776    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -3.7148    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -2.7630    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -2.9337   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    0.1522   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236   -1.1620    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -1.5506   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -0.5017    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290   -1.0061    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    3.0542    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    3.5124    3.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148    3.5731    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.8174    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -1.1679    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.0473   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -1.3442   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -0.7867   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003    0.8104   -3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.7626   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -0.3839    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -0.5243    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -0.3529    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993   -2.5360    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    4.0738    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    3.6974    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    4.1312   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 18  2  1  0
 11  5  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 21 62  1  6
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
 27 68  1  0
 30 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
M  END


  Mrv1652306242116583D          

 72 73  0  0  0  0            999 V2000
    0.0026    1.1394   -2.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.9962   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.7246   -1.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1769    0.8489   -1.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7682   -0.0664    0.0659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5559   -0.8573   -0.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7476   -1.5046   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -1.8692    0.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2340   -2.6054    1.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5776   -2.3551    0.7258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8969   -0.8836    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1368   -0.8271   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -0.3946    1.9534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7381    0.9597    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    1.6384    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850    3.0578    2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.0434    4.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    0.1464   -0.4892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200   -0.4625   -0.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9664    0.4498   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -0.2721   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9845    0.0588   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.9150   -2.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.5518   -1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -0.2640   -3.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198   -0.0126    0.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2195   -0.7616    0.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1148   -2.2147    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -2.8757    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -2.9310    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    1.4384    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.0110    2.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    2.2227    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    3.6077    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.7815   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    0.6297   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    2.0778   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    2.6264   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    1.5675   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.3128   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.6190    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6086   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -2.5524   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.9584   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -1.3430    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -2.6080    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -2.3776    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -3.7148    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -2.7630    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -2.9337   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    0.1522   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236   -1.1620    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -1.5506   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -0.5017    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290   -1.0061    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    3.0542    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    3.5124    3.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148    3.5731    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.8174    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -1.1679    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.0473   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -1.3442   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -0.7867   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003    0.8104   -3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.7626   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -0.3839    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -0.5243    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -0.3529    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993   -2.5360    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    4.0738    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    3.6974    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    4.1312   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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  6  0  0  0
  6  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  6  0  0  0
 11 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
 15 17  2  0  0  0  0
  6 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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 18  2  1  0  0  0  0
 11  5  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  1  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 18 59  1  1  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 21 62  1  6  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  1  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 30 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(OC([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O9/c1-15-8-9-19-24(3,14-34-16(2)26)10-7-11-25(19,4)18(15)13-33-21(23(30)32-6)17(12-20(27)28)22(29)31-5/h17-19,21H,1,7-14H2,2-6H3,(H,27,28)/t17-,18+,19+,21-,24+,25-/m1/s1

> <INCHI_KEY>
YCMMTUWPAORXSO-ASVUTRTRSA-N

> <FORMULA>
C25H38O9

> <MOLECULAR_WEIGHT>
482.57

> <EXACT_MASS>
482.251582804

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.5280373980198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-4-{[(1S,4aR,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-5-methoxy-3-(methyl carboxy)-5-oxopentanoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.5891601296666673

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.139978427898469

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223501786861536

> <JCHEM_POLAR_SURFACE_AREA>
125.43000000000002

> <JCHEM_REFRACTIVITY>
120.99859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-4-{[(1S,4aR,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-5-methoxy-3-(methyl carboxy)-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
    0.0026    1.1394   -2.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.9962   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.7246   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    0.8489   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.0664    0.0659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5559   -0.8573   -0.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7476   -1.5046   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -1.8692    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -2.6054    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -2.3551    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.8836    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1368   -0.8271   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -0.3946    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381    0.9597    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    1.6384    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850    3.0578    2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.0434    4.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    0.1464   -0.4892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200   -0.4625   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    0.4498   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -0.2721   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9845    0.0588   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.9150   -2.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.5518   -1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -0.2640   -3.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198   -0.0126    0.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2195   -0.7616    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -2.2147    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -2.8757    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -2.9310    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    1.4384    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.0110    2.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    2.2227    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    3.6077    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.7815   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    0.6297   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    2.0778   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    2.6264   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    1.5675   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.3128   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.6190    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6086   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -2.5524   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.9584   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -1.3430    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -2.6080    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -2.3776    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -3.7148    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -2.7630    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -2.9337   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    0.1522   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236   -1.1620    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -1.5506   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -0.5017    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290   -1.0061    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    3.0542    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    3.5124    3.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148    3.5731    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.8174    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -1.1679    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.0473   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -1.3442   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -0.7867   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003    0.8104   -3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.7626   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -0.3839    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -0.5243    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -0.3529    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993   -2.5360    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    4.0738    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    3.6974    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    4.1312   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 18  2  1  0
 11  5  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 21 62  1  6
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
 27 68  1  0
 30 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.003   1.139  -2.719  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.762   0.996  -1.644  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.057   1.725  -1.560  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.177   0.849  -1.063  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.768  -0.066   0.066  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.556  -0.857  -0.355  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.748  -1.505  -1.709  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.122  -1.869   0.664  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.234  -2.605   1.322  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.578  -2.355   0.726  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.897  -0.884   0.562  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.137  -0.827  -0.297  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.330  -0.395   1.953  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.738   0.960   1.878  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.173   1.638   2.985  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.585   3.058   2.828  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.210   1.043   4.090  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.428   0.146  -0.489  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.920  -0.463  -0.487  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.966   0.450  -0.501  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.161  -0.272  -0.476  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.985   0.059  -1.665  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.639   0.915  -2.540  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.207  -0.552  -1.912  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.011  -0.264  -3.026  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.920  -0.013   0.812  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.220  -0.762   0.899  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.115  -2.215   0.844  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.079  -2.876   0.759  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.319  -2.931   0.893  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.134   1.438   1.038  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.682   2.011   2.060  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.838   2.223   0.136  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.057   3.608   0.326  0.00  0.00           C+0
HETATM   35  H   UNK     0      -0.310   1.782  -3.532  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.950   0.630  -2.830  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.325   2.078  -2.576  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.889   2.626  -0.939  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.924   1.567  -0.610  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.587   0.313  -1.925  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.410   0.619   0.891  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.821  -1.609  -1.976  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.339  -2.552  -1.703  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.271  -0.958  -2.534  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.547  -1.343   1.482  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.478  -2.608   0.143  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.313  -2.378   2.424  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.069  -3.715   1.290  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.338  -2.763   1.456  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.759  -2.934  -0.209  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.386   0.152  -0.683  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.024  -1.162   0.317  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.093  -1.551  -1.141  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.438  -0.502   2.610  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.129  -1.006   2.375  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.546   3.054   2.291  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.695   3.512   3.820  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.815   3.573   2.198  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.543   0.817   0.418  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.117  -1.168   0.318  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.021  -1.047  -1.437  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.901  -1.344  -0.473  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.535  -0.787  -3.905  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.100   0.810  -3.217  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.990  -0.763  -2.879  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.306  -0.384   1.678  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.609  -0.524   1.943  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.016  -0.353   0.242  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.199  -2.536   1.124  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.309   4.074   0.984  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.066   3.697   0.820  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.175   4.131  -0.652  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    1    3   18                                                  
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6   11   41                                             
CONECT    6    5    7    8   18                                             
CONECT    7    6   42   43   44                                             
CONECT    8    6    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   13    5                                             
CONECT   12   11   51   52   53                                             
CONECT   13   11   14   54   55                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   56   57   58                                             
CONECT   17   15                                                            
CONECT   18    6   19    2   59                                             
CONECT   19   18   20   60   61                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   26   62                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   63   64   65                                             
CONECT   26   21   27   31   66                                             
CONECT   27   26   28   67   68                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   69                                                       
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   70   71   72                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   30                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

RDKit          3D

72 73  0  0  0  0  0  0  0  0999 V2000
    0.0026    1.1394   -2.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.9962   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.7246   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    0.8489   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.0664    0.0659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5559   -0.8573   -0.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7476   -1.5046   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -1.8692    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -2.6054    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -2.3551    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.8836    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1368   -0.8271   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -0.3946    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381    0.9597    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    1.6384    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850    3.0578    2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.0434    4.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    0.1464   -0.4892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200   -0.4625   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    0.4498   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -0.2721   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9845    0.0588   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.9150   -2.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.5518   -1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -0.2640   -3.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198   -0.0126    0.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2195   -0.7616    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -2.2147    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -2.8757    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -2.9310    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    1.4384    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.0110    2.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    2.2227    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    3.6077    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.7815   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    0.6297   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    2.0778   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    2.6264   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    1.5675   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.3128   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.6190    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6086   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -2.5524   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.9584   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -1.3430    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -2.6080    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -2.3776    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -3.7148    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -2.7630    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -2.9337   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    0.1522   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236   -1.1620    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -1.5506   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -0.5017    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290   -1.0061    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    3.0542    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    3.5124    3.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148    3.5731    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.8174    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -1.1679    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.0473   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -1.3442   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -0.7867   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003    0.8104   -3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.7626   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -0.3839    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -0.5243    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -0.3529    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993   -2.5360    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    4.0738    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    3.6974    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    4.1312   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 18  2  1  0
 11  5  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 21 62  1  6
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
 27 68  1  0
 30 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cryptopate Q	Generator
Cryptopic acid Q	Generator
(3R,4R)-4-{[(1S,4ar,5R,8as)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoate	Generator

Chemical Formula

C₂₅H₃₈O₉

Average Mass

482.5700 Da

Monoisotopic Mass

482.25158 Da

IUPAC Name

(3R,4R)-4-{[(1S,4aR,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-5-methoxy-3-(methyl carboxy)-5-oxopentanoic acid

Traditional Name

(3R,4R)-4-{[(1S,4aR,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-5-methoxy-3-(methyl carboxy)-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](CC(O)=O)[C@@H](OC[C@H]1C(=C)CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]12C)C(=O)OC

InChI Identifier

InChI=1S/C25H38O9/c1-15-8-9-19-24(3,14-34-16(2)26)10-7-11-25(19,4)18(15)13-33-21(23(30)32-6)17(12-20(27)28)22(29)31-5/h17-19,21H,1,7-14H2,2-6H3,(H,27,28)/t17-,18+,19+,21-,24+,25-/m1/s1

InChI Key

YCMMTUWPAORXSO-ASVUTRTRSA-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
Fomitella	NPAtlas	23571531
Perenniporia fraxinea	LOTUS Database	35616633

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	3.24	ALOGPS
logP	2.59	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	121 m³·mol⁻¹	ChemAxon
Polarizability	51.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004483

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584334

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cryptoporic acid Q (NP0011678)

MOL for NP0011678 (Cryptoporic acid Q)

3D MOL for NP0011678 (Cryptoporic acid Q)

3D SDF for NP0011678 (Cryptoporic acid Q)

3D-SDF for NP0011678 (Cryptoporic acid Q)

PDB for NP0011678 (Cryptoporic acid Q)

3D PDB for NP0011678 (Cryptoporic acid Q)

SMILES for NP0011678 (Cryptoporic acid Q)

INCHI for NP0011678 (Cryptoporic acid Q)

Structure for NP0011678 (Cryptoporic acid Q)

3D Structure for NP0011678 (Cryptoporic acid Q)