NP-MRD: Showing NP-Card for 8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid (NP0147776)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 03:26:33 UTC

Updated at

2022-09-02 03:26:33 UTC

NP-MRD ID

NP0147776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid

Description

Platycoside M1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid is found in Platycodon grandiflorus. Platycoside M1 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251523492D          

 48 54  0  0  0  0            999 V2000
   -4.7403   -3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    0.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -2.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -2.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -2.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -1.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -2.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399   -2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -2.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -3.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -2.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -5.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -4.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -4.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -2.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252   -0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    0.1848    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 39  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 10 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 12 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
   -6.9660   -2.5551    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543   -1.2096    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1730   -1.2759   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0121   -0.1585    1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515    1.2168    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999    1.2033    0.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2973    1.5574   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841    0.9501   -1.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566    2.8594   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489    2.2403    0.5525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1758    2.2371    1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    2.2090   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    0.8257   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4225    0.6686   -2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -0.0875    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -0.7861    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.7684    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    0.5483    0.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9360    0.4248    0.3166 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3125   -0.0043    1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    1.6251    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    1.4024   -0.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0023    1.2849   -1.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.0558   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -0.5437   -3.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -0.7643   -0.9505 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3152   -2.1708   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -2.8978   -1.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    0.0886   -0.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9870    0.0540   -0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -0.2834   -0.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8136   -1.3412   -0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8194   -1.7010    0.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3839   -2.4035    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -2.7270    2.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7706   -0.5952    0.6345 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6837   -0.2982   -0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521    0.6807    0.9740 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    1.7408    1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0286    0.9061   -0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3337    2.0554    0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -0.6808   -0.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5957   -0.6383   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -0.4201   -1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    0.7448   -0.9386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9411    2.0479   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463   -0.1155    0.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6448   -1.2243   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8751   -3.3257    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9655   -2.6936    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436   -2.5751    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6365   -0.2680   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9125   -2.0241    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197   -1.4264   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656   -0.5318    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1102   -0.0589    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3507    1.9324    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735    1.6001    2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655    2.8495   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699    3.2333    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191    3.0481    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    2.8731   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    2.7171    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896    1.6091   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.2241   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    0.5636   -2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -1.4537    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -1.6526    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -0.9645    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    1.3312    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    0.5385    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    0.4245    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.0736    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    2.1666    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    2.4116   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    2.2971   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -2.6643   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -2.1873   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -3.8641   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.1799    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -0.4770    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4659   -2.4560   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419   -3.3369    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789   -1.7589    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572   -3.2980    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -0.9309    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    0.6283   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    0.6042    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8964    2.3075    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126    0.9321   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089    2.7760   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -1.6841   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    0.1521   -2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -1.5872   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.3063   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -1.3771   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    2.3826   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    2.9178   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    1.9442   -2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -0.3524    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874   -2.1736    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707   -1.1997   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 26 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 15 47  1  0
 47 48  1  0
  6  7  1  6
  7  9  1  0
  7  8  2  0
 48  2  1  0
 47  6  1  0
 45 13  1  0
 45 18  1  0
 42 19  1  0
 29 22  1  0
 40 31  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
 10 60  1  6
 11 61  1  0
 12 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  1
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  6
 27 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  1
 31 81  1  1
 33 82  1  6
 34 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  1
 37 87  1  0
 38 88  1  1
 39 89  1  0
 40 90  1  6
 41 91  1  0
 42 92  1  1
 43 93  1  0
 43 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 46 98  1  0
 46 99  1  0
 47100  1  1
 48101  1  0
 48102  1  0
  9 59  1  0
M  END


  Mrv1533004251523492D          

 48 54  0  0  0  0            999 V2000
   -4.7403   -3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    0.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -2.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -2.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -2.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -1.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -2.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399   -2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -2.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -3.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -2.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -5.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -4.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -4.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -2.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252   -0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    0.1848    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 39  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 10 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 12 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CC6OC(=O)C(CO)(C6OC6OC(CO)C(O)C(O)C6O)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O12/c1-31(2)10-11-35(29(43)44)18(12-31)17-6-7-21-32(3)13-19-27(48-28-26(42)25(41)24(40)20(15-37)46-28)36(16-38,30(45)47-19)22(32)8-9-33(21,4)34(17,5)14-23(35)39/h6,18-28,37-42H,7-16H2,1-5H3,(H,43,44)

> <INCHI_KEY>
RZWPRKFVZJSOTK-UHFFFAOYSA-N

> <FORMULA>
C36H54O12

> <MOLECULAR_WEIGHT>
678.816

> <EXACT_MASS>
678.361527179

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.03171546285758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.093675680666665

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.207733947442355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.60865637665743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8944987523339076

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
168.91450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -8.849  -5.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.412  -5.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.115  -6.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.208  -3.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.464  -2.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.925  -2.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.181  -1.153   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.977   0.165   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.641  -1.123   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.845  -2.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.102  -1.093   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.589  -3.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.793  -5.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.253  -5.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.510  -3.729   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.030  -3.699   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.188  -4.988   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.621  -5.121   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.101  -5.546   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.356  -4.654   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.441  -3.116   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.863  -2.526   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.292  -2.091   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.717  -0.611   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.211  -0.239   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.628  -3.843   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.166  -3.927   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.861  -5.302   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.399  -5.387   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.094  -6.761   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.632  -6.846   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.474  -5.556   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.252  -8.050   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.947  -9.424   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.714  -7.965   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.872  -9.254   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.019  -6.591   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.481  -6.506   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.774  -2.350   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.978  -1.032   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.562  -1.062   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.306  -2.411   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.175  -0.876   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.129  -3.820   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.872  -5.168   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.721  -1.183   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.260  -1.213   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.912   0.345   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   45                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   44   46                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   42                                             
CONECT   11   10                                                            
CONECT   12   10   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17   18   39                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26   39                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   23   16   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   10   15   43                                             
CONECT   43   42                                                            
CONECT   44   12    6   45                                                  
CONECT   45   44    2                                                       
CONECT   46    6   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Value	Source
8-Hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylate	Generator

Chemical Formula

C₃₆H₅₄O₁₂

Average Mass

678.8160 Da

Monoisotopic Mass

678.36153 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CC6OC(=O)C(CO)(C6OC6OC(CO)C(O)C(O)C6O)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H54O12/c1-31(2)10-11-35(29(43)44)18(12-31)17-6-7-21-32(3)13-19-27(48-28-26(42)25(41)24(40)20(15-37)46-28)36(16-38,30(45)47-19)22(32)8-9-33(21,4)34(17,5)14-23(35)39/h6,18-28,37-42H,7-16H2,1-5H3,(H,43,44)

InChI Key

RZWPRKFVZJSOTK-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
Platycodon grandiflorus	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
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Caprolactone
Beta-hydroxy acid
Oxepane
Hydroxy acid
Monosaccharide
Gamma butyrolactone
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Tetrahydrofuran
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.45	ALOGPS
logP	1.09	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	168.91 m³·mol⁻¹	ChemAxon
Polarizability	73.03 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

75251610

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid (NP0147776)

MOL for NP0147776 (8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid)

3D MOL for NP0147776 (8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid)

3D SDF for NP0147776 (8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid)

3D-SDF for NP0147776 (8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid)

PDB for NP0147776 (8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid)

3D PDB for NP0147776 (8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid)

SMILES for NP0147776 (8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid)

INCHI for NP0147776 (8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid)

Structure for NP0147776 (8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid)

3D Structure for NP0147776 (8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-15-ene-9-carboxylic acid)