NP-MRD: Showing NP-Card for 6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid (NP0171289)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-03 07:44:28 UTC

Updated at

2022-09-03 07:44:28 UTC

NP-MRD ID

NP0171289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid

Description

6-[16-(Acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-9-hydroxy-2,6,11,15-tetramethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid is found in Ganoderma leucocontextum. Based on a literature review very few articles have been published on 6-[16-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-9-hydroxy-2,6,11,15-tetramethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032209442D          

 51 54  0  0  0  0            999 V2000
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8466    0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620    0.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8446    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723    1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9830    3.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5541    3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -6.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 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  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 39 50  1  0  0  0  0
  5 50  1  0  0  0  0
 34 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
    3.4072   -3.4104    2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -2.6636    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -3.2222    0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949   -1.3424    1.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -0.4896    0.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5737    0.0732    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -0.1120    2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    0.9022    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    1.0345   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    1.1181   -2.2780 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2916    0.1153   -3.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    0.8263   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    1.2440   -0.9023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3672    0.2186   -0.5706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8706   -1.1989   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.4682   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972   -0.2343   -1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6860   -0.1154   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    0.7747    0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8756   -1.0459   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8959   -0.6658    0.1206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3494   -0.7866    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2732    0.6530   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1136   -1.5732   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1405   -1.2145    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9427   -0.2706    1.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3382   -1.9078    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408    0.4335    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -0.3893    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    1.7928    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.5602    1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.5756    0.2410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1137    3.1293    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    1.0644   -1.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7207    0.2972   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    2.3765   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    3.4894   -1.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    1.9985   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.6942    0.0964 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0083    0.4887    1.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0656    1.4080    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    0.3866    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126   -0.5012   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488   -0.4957   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264   -1.6239   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523   -2.8880   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1593   -1.6644   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156   -0.5880   -1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -2.8431   -1.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.7091    0.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2586    1.9529    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -3.3236    3.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -4.4918    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516   -3.0000    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -1.0940   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    2.0779   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.7294   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -0.2401   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    1.3486   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    2.1625   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -1.8068    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.3361   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738   -1.6304   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    0.4372   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    1.5785   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2706   -0.9284   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4614   -2.0720   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8978   -1.5756    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877   -1.0924    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5081    0.1770    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3544    1.1095    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5588   -1.3967   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8436   -2.6310    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5604   -2.6872    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    2.5430    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864    1.9653    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    2.4016    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493    0.5954    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493    3.5645    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    3.5823   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    3.1697   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    0.4860   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    0.9002   -3.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -0.7434   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    1.9599   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    2.8095    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -0.2110   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133   -0.5389    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    1.3374    3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    1.0239    2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    2.4463    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    1.3826    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -0.0936    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   -0.1462   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893   -1.5322   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593    0.4101   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106   -2.8245    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2439   -3.0935   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768   -3.7209   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928   -2.9730   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    1.6661    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    2.6629    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    2.5764    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 49  1  0
 47 48  2  0
 40 39  1  0
 39 38  1  0
 38 36  1  0
 36 37  2  0
 36 34  1  0
 34 35  1  6
 34  9  1  0
  9  8  2  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 50  1  0
 50 51  1  1
  8 32  1  0
 32 33  1  6
 32 31  1  0
 31 30  1  0
 30 28  1  0
 28 29  2  0
 28 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 21 24  1  0
 24 25  1  0
 25 27  1  0
 25 26  2  0
 14 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  1  0
 50 39  1  0
 13 32  1  0
 50 34  1  0
 10  9  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 40 88  1  1
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 46 97  1  0
 46 98  1  0
 46 99  1  0
 49100  1  0
 39 87  1  6
 38 85  1  0
 38 86  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
  5 55  1  6
  1 52  1  0
  1 53  1  0
  1 54  1  0
 51101  1  0
 51102  1  0
 51103  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 31 77  1  0
 31 78  1  0
 30 75  1  0
 30 76  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 20 66  1  0
 20 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 27 74  1  0
 13 60  1  6
 12 58  1  0
 12 59  1  0
 10 56  1  6
 11 57  1  0
M  END


  Mrv1652309032209442D          

 51 54  0  0  0  0            999 V2000
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8466    0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620    0.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8446    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723    1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9830    3.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5541    3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -6.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 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  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 39 50  1  0  0  0  0
  5 50  1  0  0  0  0
 34 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(COC(=O)CC(C)(O)CC(O)=O)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O13/c1-19(10-9-11-20(2)33(47)48)22-14-26(42)38(8)29-23(40)15-24-35(5,30(29)31(46)32(37(22,38)7)51-21(3)39)13-12-25(41)36(24,6)18-50-28(45)17-34(4,49)16-27(43)44/h11,19,22-24,32,40,49H,9-10,12-18H2,1-8H3,(H,43,44)(H,47,48)

> <INCHI_KEY>
IOWUVXAOWFISEL-UHFFFAOYSA-N

> <FORMULA>
C38H52O13

> <MOLECULAR_WEIGHT>
716.821

> <EXACT_MASS>
716.340791734

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.40618864654223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[16-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-9-hydroxy-2,6,11,15-tetramethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.2579407126666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.55218674403503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.783318390663563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008391499559086

> <JCHEM_POLAR_SURFACE_AREA>
218.86999999999998

> <JCHEM_REFRACTIVITY>
181.25140000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[16-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-9-hydroxy-2,6,11,15-tetramethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       8.206  -9.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.245  -8.229   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.182   0.149   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.514   0.922   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.849   0.155   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.510   2.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.842   3.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.069   4.567   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.615   1.903   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.174   4.008   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.170   5.548   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.502   6.322   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.834   6.315   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.053 -11.147   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.527 -10.937   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.633 -12.574   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.158 -12.785   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.688 -13.790   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   32                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15   16   28                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   14   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    8   13   33                                             
CONECT   33   32                                                            
CONECT   34    9   35   36   50                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   50                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   39    5   34   51                                             
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
6-[16-(Acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-9-hydroxy-2,6,11,15-tetramethyl-5,12,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₈H₅₂O₁₃

Average Mass

716.8210 Da

Monoisotopic Mass

716.34079 Da

IUPAC Name

6-[16-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-9-hydroxy-2,6,11,15-tetramethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(COC(=O)CC(C)(O)CC(O)=O)C1CC3O

InChI Identifier

InChI=1S/C38H52O13/c1-19(10-9-11-20(2)33(47)48)22-14-26(42)38(8)29-23(40)15-24-35(5,30(29)31(46)32(37(22,38)7)51-21(3)39)13-12-25(41)36(24,6)18-50-28(45)17-34(4,49)16-27(43)44/h11,19,22-24,32,40,49H,9-10,12-18H2,1-8H3,(H,43,44)(H,47,48)

InChI Key

IOWUVXAOWFISEL-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Ganoderma leucocontextum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
7-hydroxysteroid
Oxosteroid
15-oxosteroid
11-oxosteroid
Hydroxysteroid
6-hydroxysteroid
3-oxosteroid
Steroid
Tetracarboxylic acid or derivatives
Cyclohexenone
Alpha-acyloxy ketone
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	3.16	ALOGPS
logP	3.26	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	218.87 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	181.25 m³·mol⁻¹	ChemAxon
Polarizability	75.41 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163064727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid (NP0171289)

MOL for NP0171289 (6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid)

3D MOL for NP0171289 (6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid)

3D SDF for NP0171289 (6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid)

3D-SDF for NP0171289 (6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid)

PDB for NP0171289 (6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid)

3D PDB for NP0171289 (6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid)

SMILES for NP0171289 (6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid)

INCHI for NP0171289 (6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid)

Structure for NP0171289 (6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid)

3D Structure for NP0171289 (6-[11-(acetyloxy)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-4-hydroxy-3a,6,9a,11a-tetramethyl-3,7,10-trioxo-1h,2h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid)