NP-MRD: Showing NP-Card for (2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid (NP0160690)

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Record Information

Version

2.0

Created at

2022-09-02 18:41:46 UTC

Updated at

2022-09-02 18:41:46 UTC

NP-MRD ID

NP0160690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid

Description

(2S,3S,4R,4aS,6aS,8aR,12aR,13S,14aS,14bS)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid is found in Bredemeyera floribunda. Based on a literature review very few articles have been published on (2S,3S,4R,4aS,6aS,8aR,12aR,13S,14aS,14bS)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220412D          

 48 53  0  0  1  0            999 V2000
   -4.7601   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.0809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1401   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4401   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6776   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5026   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6776    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0276    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0276   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4898   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -4.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   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  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 27 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 47 13  1  6  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -5.7070   -3.1320   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -1.8878   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869   -0.9684   -2.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808   -2.3392   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723   -1.7447    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -0.3021    0.7889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5925    0.4297    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784   -0.1295    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810    1.7467    0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    0.2897    2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132    0.0696    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.5894    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.2536   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.2439   -1.3317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4989    1.2689   -2.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    1.1969   -3.7628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.3463   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    0.7530    0.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3992    1.4956    1.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7322    2.8542    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    1.5697    2.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    2.3364    2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    1.3815    2.0744 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0778    1.2741    0.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4133    2.4841   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    0.1333    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.3406    0.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9860   -0.9336    0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -1.0246   -0.7396 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4463   -1.9869   -1.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -1.9305   -2.8176 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8022   -3.0364   -3.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -3.0767   -4.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -2.1663   -2.5033 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4602   -1.8129   -3.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -1.3348   -1.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4671   -1.7513   -0.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995   -1.5266   -0.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5996   -0.8677    0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    0.8980    1.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8177    1.7937    1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    1.6403    2.5152 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0269    3.1194    2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    1.1320    3.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    0.1596    4.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    1.6112    4.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -0.1181   -0.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4829   -1.3449   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089   -2.7141   -3.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507   -3.7187   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6560   -3.6668   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9037   -1.2692   -3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776    0.0822   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8404   -0.9594   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186   -3.4661   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4825   -2.2466   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7876   -2.3377    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3775   -1.8145    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    2.5348    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -0.2297    2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029    1.3664    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -1.0168    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    0.5852    3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -0.7495   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    1.1661   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    2.3230   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -0.6440   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.0252   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -0.2310    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    3.6280    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    3.2858   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    2.8865    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    2.1957    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    0.5755    3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673    2.5738    3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    3.2812    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    0.3709    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636    3.4547    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    2.6260   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    2.4654   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.7764    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    0.0263   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.9500   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -0.0988   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -0.9539   -3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -2.9985   -3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -3.9939   -3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -2.1627   -5.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134   -3.2280   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   -1.6759   -3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414   -0.2662   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563   -2.3860   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060   -2.6177   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -1.4321    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    0.0704    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.7838    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    3.6296    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    3.1891    3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    3.5662    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    2.5461    5.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    0.7089   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46100  1  0
 47101  1  6
 48102  1  0
 48103  1  0
  9 59  1  0
M  END


  Mrv1652309022220412D          

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    0.9651   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1401   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4401   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6776   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5026   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6776    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0276    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0276   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4898   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -4.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   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  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 27 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 47 13  1  6  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@]2(CCC3=C([C@@H](CCl)C[C@H]4[C@]5(C)C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@](C)([C@H]5CC[C@]34C)C(O)=O)[C@H]2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H55ClO11/c1-32(2)10-11-36(31(45)46)9-6-18-24(19(36)13-32)17(15-37)12-23-33(18,3)8-7-22-34(23,4)14-20(28(42)35(22,5)30(43)44)47-29-27(41)26(40)25(39)21(16-38)48-29/h17,19-23,25-29,38-42H,6-16H2,1-5H3,(H,43,44)(H,45,46)/t17-,19-,20+,21-,22+,23-,25-,26+,27-,28-,29-,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
RLOXPDYFKRYMNW-AXPARVCXSA-N

> <FORMULA>
C36H55ClO11

> <MOLECULAR_WEIGHT>
699.28

> <EXACT_MASS>
698.3432903

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.23368175904882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,4aS,6aS,8aR,12aR,13S,14aS,14bS)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.879967900666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.961820970221383

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.24070929778269

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835533369104

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
173.82610000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,4aS,6aS,8aR,12aR,13S,14aS,14bS)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.886  -1.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.171  -1.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.898  -7.851   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -8.208  -6.517   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.588  -1.183   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -2.818   0.151   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.112  -1.183   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.652  -1.183   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.422  -2.516   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.962  -2.516   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.732  -3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.962  -5.184   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.732  -1.183   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.272  -1.183   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.962   0.151   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.732   1.485   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.422   0.151   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.652   1.485   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.652  -3.850   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.648  -6.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.395  -6.723   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.089  -7.539   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.755  -7.446   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   48                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   47                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   12   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   42                                                  
CONECT   24   23   18   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   27   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   23   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   13    6   48                                                  
CONECT   48   47    2                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4R,4AS,6as,8ar,12ar,13S,14as,14BS)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-4,8a-dicarboxylate	Generator

Chemical Formula

C₃₆H₅₅ClO₁₁

Average Mass

699.2800 Da

Monoisotopic Mass

698.34329 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@]2(CCC3=C([C@@H](CCl)C[C@H]4[C@]5(C)C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@](C)([C@H]5CC[C@]34C)C(O)=O)[C@H]2C1)C(O)=O

InChI Identifier

InChI=1S/C36H55ClO11/c1-32(2)10-11-36(31(45)46)9-6-18-24(19(36)13-32)17(15-37)12-23-33(18,3)8-7-22-34(23,4)14-20(28(42)35(22,5)30(43)44)47-29-27(41)26(40)25(39)21(16-38)48-29/h17,19-23,25-29,38-42H,6-16H2,1-5H3,(H,43,44)(H,45,46)/t17-,19-,20+,21-,22+,23-,25-,26+,27-,28-,29-,33-,34-,35-,36+/m1/s1

InChI Key

RLOXPDYFKRYMNW-AXPARVCXSA-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
Bredemeyera floribunda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
15-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Hydroxy acid
Monosaccharide
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organohalogen compound
Carbonyl group
Alkyl chloride
Alkyl halide
Organochloride
Primary alcohol
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

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

162844742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid (NP0160690)

MOL for NP0160690 ((2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid)

3D MOL for NP0160690 ((2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid)

3D SDF for NP0160690 ((2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid)

3D-SDF for NP0160690 ((2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid)

PDB for NP0160690 ((2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid)

3D PDB for NP0160690 ((2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid)

SMILES for NP0160690 ((2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid)

INCHI for NP0160690 ((2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid)

Structure for NP0160690 ((2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid)

3D Structure for NP0160690 ((2s,3s,4r,4as,6as,8ar,12ar,13s,14as,14bs)-13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid)