NP-MRD: Showing NP-Card for Viridominic acid C (NP0066402)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 10:40:08 UTC

Updated at

2022-04-28 10:40:09 UTC

NP-MRD ID

NP0066402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Viridominic acid C

Description

UNII-AAE8PLH58A belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Viridominic acid C is found in Cladosporium sp. 501-7gamma. Based on a literature review very few articles have been published on UNII-AAE8PLH58A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212402D          

 42 45  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    4.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -0.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  6  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 17 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 16 38  1  6  0  0  0
  8 39  1  1  0  0  0
  5 40  1  6  0  0  0
  3 41  1  1  0  0  0
  2 42  1  1  0  0  0
M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    3.1994    6.2570    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    4.9636    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    4.7096    1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    3.9463   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    2.7645    0.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5170    2.5982   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    1.1248   -0.5352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4402    0.6247   -1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    0.5949    0.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4069   -0.8190    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -1.1248    1.2355 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1084   -2.4998    1.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.7674    0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3320   -1.4086    0.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2966   -2.8150   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -1.6462    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -2.6524    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073   -2.1826    1.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8468   -1.4479    2.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659   -1.4495   -0.0981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9274   -0.4543   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -0.6297   -0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0573   -0.0000   -1.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1889    0.6149   -1.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449    0.2831   -3.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132    0.9146   -3.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128   -0.5626   -3.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.1535   -0.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6543    1.8444   -1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.7426    0.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3175    1.4750    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    1.4498   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    1.2322   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -0.1903   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -0.4361   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   -1.8612   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -2.7029    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -2.2996    2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -4.0977    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    2.2251   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    3.4498   -1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.7643   -1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    6.6962    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    6.0889   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    6.9478   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    2.7310    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    2.9859   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    3.2462   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -0.0264   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.0606   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    1.4707   -2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.0016    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -1.1999    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -1.4727   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.6343    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -2.9713    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -1.1722   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -3.5460    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -3.2101   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -2.7407   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -2.0760    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -0.7334    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -3.6648    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547   -2.7532    3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -3.0975    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5497   -2.0026    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -2.0872   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262   -0.6439    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960    0.5895   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -0.5618   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386    0.1691    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -0.7164   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.8673   -3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6060    0.2406   -3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555    1.1441   -4.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.8934   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.5934   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    2.3030    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463    0.8234    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    1.9696    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.9554   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -0.2365   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.1994   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -0.2582    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568   -2.1770   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -1.6213    2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -1.8100    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -3.1593    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204   -4.7049    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -4.1049    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -4.5757    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003    2.2062   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 18  1  0
 18 19  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 14 15  1  6
 14 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  1
 30 13  1  0
 13 11  1  0
 11 12  1  0
 11 10  1  0
 10  9  1  0
  9 32  1  0
 32  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 33 40  1  0
 40 42  1  0
 40 41  2  0
 22 20  1  0
  7 30  1  0
 13 14  1  0
  7  9  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 20 67  1  6
 18 65  1  6
 19 66  1  0
 17 63  1  0
 17 64  1  0
 16 61  1  0
 16 62  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 22 71  1  1
 23 72  1  6
 26 73  1  0
 26 74  1  0
 26 75  1  0
 28 76  1  1
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 13 57  1  6
 11 55  1  1
 12 56  1  0
 10 53  1  0
 10 54  1  0
  9 52  1  1
  5 46  1  1
  6 47  1  0
  6 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 42 92  1  0
M  END


  Mrv1652304282212402D          

 42 45  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    4.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -0.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  6  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 17 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 16 38  1  6  0  0  0
  8 39  1  1  0  0  0
  5 40  1  6  0  0  0
  3 41  1  1  0  0  0
  2 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0066402

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O9/c1-16(2)10-9-11-20(30(39)40)25-21-14-23(37)28-31(6)13-12-22(36)17(3)26(31)27(42-19(5)35)29(38)33(28,8)32(21,7)15-24(25)41-18(4)34/h10,17,21-24,26-29,36-38H,9,11-15H2,1-8H3,(H,39,40)/b25-20-/t17-,21+,22-,23+,24+,26-,27-,28+,29+,31+,32+,33-/m1/s1

> <INCHI_KEY>
YAAGRHRHYOHRES-SLTPBDFMSA-N

> <FORMULA>
C33H50O9

> <MOLECULAR_WEIGHT>
590.754

> <EXACT_MASS>
590.34548319

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.06516562515037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,5R,6S,7S,8R,9R,10S,11S,13S,14Z,15R,17S)-8,13-bis(acetyloxy)-5,9,17-trihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.6352782826666648

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.648706250707178

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475218971000499

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8230791008092204

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
156.07480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,5R,6S,7S,8R,9R,10S,11S,13S,14Z,15R,17S)-8,13-bis(acetyloxy)-5,9,17-trihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.474  -0.960   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.481  -2.138   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.004  -3.586   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.965  -1.866   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.442  -0.418   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.374   6.011   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.397   9.162   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.129   9.372   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.709  10.799   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.074   8.156   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.083   6.098   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.718   3.456   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.544   1.875   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.815   0.359   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.637  -0.634   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.263  -0.165   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.982  -0.054   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   40                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   19                                                  
CONECT    8    7    9   16   39                                             
CONECT    9    8   10   15                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9                                                            
CONECT   16    8   17   33   38                                             
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18    7   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22   32                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   21   33   34                                                  
CONECT   33   32   16                                                       
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   16                                                            
CONECT   39    8                                                            
CONECT   40    5                                                            
CONECT   41    3                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀O₉

Average Mass

590.7540 Da

Monoisotopic Mass

590.34548 Da

IUPAC Name

2-[(1S,2S,5R,6S,7S,8R,9R,10S,11S,13S,14Z,15R,17S)-8,13-bis(acetyloxy)-5,9,17-trihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

Traditional Name

2-[(1S,2S,5R,6S,7S,8R,9R,10S,11S,13S,14Z,15R,17S)-8,13-bis(acetyloxy)-5,9,17-trihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C33H50O9/c1-16(2)10-9-11-20(30(39)40)25-21-14-23(37)28-31(6)13-12-22(36)17(3)26(31)27(42-19(5)35)29(38)33(28,8)32(21,7)15-24(25)41-18(4)34/h10,17,21-24,26-29,36-38H,9,11-15H2,1-8H3,(H,39,40)/b25-20-/t17-,21+,22-,23+,24+,26-,27-,28+,29+,31+,32+,33-/m1/s1

InChI Key

YAAGRHRHYOHRES-SLTPBDFMSA-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
Cladosporium sp. 501-7gamma	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
3-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
3-alpha-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Tricarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.91	ALOGPS
logP	2.64	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.07 m³·mol⁻¹	ChemAxon
Polarizability	65.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

81367882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137332023

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Viridominic acid C (NP0066402)

MOL for NP0066402 (Viridominic acid C)

3D MOL for NP0066402 (Viridominic acid C)

3D SDF for NP0066402 (Viridominic acid C)

3D-SDF for NP0066402 (Viridominic acid C)

PDB for NP0066402 (Viridominic acid C)

3D PDB for NP0066402 (Viridominic acid C)

SMILES for NP0066402 (Viridominic acid C)

INCHI for NP0066402 (Viridominic acid C)

Structure for NP0066402 (Viridominic acid C)

3D Structure for NP0066402 (Viridominic acid C)