NP-MRD: Showing NP-Card for 19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+ (NP0031366)

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Record Information

Version

2.0

Created at

2021-06-19 22:27:59 UTC

Updated at

2021-06-29 23:59:53 UTC

NP-MRD ID

NP0031366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+

Provided By

JEOL Database JEOL Logo

Description

19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+ is found in Potamogeton natans. 19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+ was first documented in 2001 (Cangiano, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100283D          

 79 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    0.7280   -4.6556   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -4.0219   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -4.4645   -3.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -5.8672   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -5.2094   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -5.5039   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -7.1074   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
  4  3  1  0
  2  1  2  3
  3  2  1  0
 36 37  2  0
  2 29  1  0
 11 13  1  6
  6  5  1  0
 11 12  1  0
  6  7  1  1
  9 10  1  0
 29 30  1  0
  9  8  1  0
 30 31  1  0
 10 11  1  0
 31 32  1  0
 32 33  2  0
 15 27  1  0
 27 25  1  0
 25 23  1  0
 23 17  1  0
 16 15  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 17 16  1  0
 11  5  1  0
 18 19  1  0
  6  8  1  0
 19 20  1  0
  6 29  1  0
 20 22  2  0
  5  4  1  0
 20 21  1  0
 13 14  1  0
 17 18  1  0
 15 14  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
  8 48  1  0
  8 49  1  0
  5 44  1  6
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
 29 72  1  1
 12 54  1  0
 12 55  1  0
 12 56  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
  1 38  1  0
  1 39  1  0
 13 57  1  0
 13 58  1  0
 15 59  1  6
 23 66  1  1
 24 67  1  0
 25 68  1  6
 26 69  1  0
 27 70  1  1
 28 71  1  0
 18 61  1  0
 18 62  1  0
 17 60  1  6
 21 63  1  0
 21 64  1  0
 21 65  1  0
M  END


  Mrv1652306202100283D          

 79 82  0  0  0  0            999 V2000
    1.3361   -1.9474   -3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -1.7608   -2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -0.5007   -2.7213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0732    0.2777   -1.4460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2735   -0.5804   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5263   -1.9410   -0.2243 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -1.7192   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -2.8200    0.9887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4805   -2.0628    2.1903 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1464   -0.6922    2.3734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1154    0.2447    1.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4533    0.9920    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.3226    1.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1488    1.9544    2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.9560    2.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4524    2.3720    2.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    3.3421    2.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8286    2.6211    1.8081 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579    1.6873    2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585    0.9309    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5128   -0.0050    3.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469    0.9950    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.0764    3.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5655    5.1204    3.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    4.6894    3.8266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2792    5.2603    5.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    3.6352    3.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8595    4.2658    3.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -2.6973   -1.5824 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8136   -4.1135   -1.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2163   -4.9999   -2.8107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1637   -5.5213   -2.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639   -5.5679   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -6.1932   -1.8618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1464   -6.5185   -3.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -6.1367   -3.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -6.2852   -4.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -2.8174   -3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -1.2138   -4.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    0.1405   -3.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -0.7612   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    1.1566   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    0.6518   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.8887   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -2.6633   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -1.0510   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -1.2984    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -3.4334    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -3.5311    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -2.6636    3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.9564    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -0.8191    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -0.2436    3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    0.2935    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    1.5630    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    1.6988    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.8716    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    2.0943    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    3.6819    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    4.0614    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    3.3449    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    2.0681    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009   -0.6061    3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    0.5658    4.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -0.6765    3.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    3.3905    4.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    5.6193    4.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    5.5268    3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    5.4634    5.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    2.8953    4.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    3.5697    3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -2.8564   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -4.6556   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -4.0219   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -4.4645   -3.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -5.8672   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -5.2094   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -5.5039   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -7.1074   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
  4  3  1  0  0  0  0
  2  1  2  3  0  0  0
  3  2  1  0  0  0  0
 36 37  2  0  0  0  0
  2 29  1  0  0  0  0
 11 13  1  6  0  0  0
  6  5  1  0  0  0  0
 11 12  1  0  0  0  0
  6  7  1  1  0  0  0
  9 10  1  0  0  0  0
 29 30  1  0  0  0  0
  9  8  1  0  0  0  0
 30 31  1  0  0  0  0
 10 11  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 15 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 17  1  0  0  0  0
 16 15  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 17 16  1  0  0  0  0
 11  5  1  0  0  0  0
 18 19  1  0  0  0  0
  6  8  1  0  0  0  0
 19 20  1  0  0  0  0
  6 29  1  0  0  0  0
 20 22  2  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 15 14  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  5 44  1  6  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 29 72  1  1  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 15 59  1  6  0  0  0
 23 66  1  1  0  0  0
 24 67  1  0  0  0  0
 25 68  1  6  0  0  0
 26 69  1  0  0  0  0
 27 70  1  1  0  0  0
 28 71  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 17 60  1  6  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@]23[H])C([H])([H])C([H])([H])C2=C([H])C([H])([H])OC2=O)O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O9/c1-16-6-9-21-27(3,11-5-12-28(21,4)19(16)8-7-18-10-13-34-25(18)33)15-36-26-24(32)23(31)22(30)20(37-26)14-35-17(2)29/h10,19-24,26,30-32H,1,5-9,11-15H2,2-4H3/t19-,20-,21-,22-,23+,24-,26-,27+,28+/m1/s1

> <INCHI_KEY>
LIIMOJLTWWSQGN-HDWGBIQKSA-N

> <FORMULA>
C28H42O9

> <MOLECULAR_WEIGHT>
522.635

> <EXACT_MASS>
522.282882932

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.47725235721883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalen-1-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.638326111333331

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.022021138997008

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.184875781595089

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490847696932818

> <JCHEM_POLAR_SURFACE_AREA>
131.75000000000003

> <JCHEM_REFRACTIVITY>
133.61830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-hexahydro-2H-naphthalen-1-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    1.3361   -1.9474   -3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -1.7608   -2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -0.5007   -2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    0.2777   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -0.5804   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5263   -1.9410   -0.2243 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -1.7192   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -2.8200    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.0628    2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -0.6922    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    0.2447    1.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4533    0.9920    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.3226    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    1.9544    2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.9560    2.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4524    2.3720    2.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    3.3421    2.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8286    2.6211    1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.6873    2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585    0.9309    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5128   -0.0050    3.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469    0.9950    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.0764    3.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5655    5.1204    3.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    4.6894    3.8266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2792    5.2603    5.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    3.6352    3.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8595    4.2658    3.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -2.6973   -1.5824 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8136   -4.1135   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -4.9999   -2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -5.5213   -2.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639   -5.5679   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -6.1932   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -6.5185   -3.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -6.1367   -3.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -6.2852   -4.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4639   -1.2138   -4.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    0.1405   -3.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6042   -2.6633   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3725   -1.2984    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -3.4334    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -3.5311    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -2.6636    3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.9564    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -0.8191    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -0.2436    3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    0.2935    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    1.5630    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    1.6988    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.8716    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    2.0943    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    3.6819    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    4.0614    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    3.3449    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    2.0681    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009   -0.6061    3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    0.5658    4.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -0.6765    3.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    3.3905    4.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    5.6193    4.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    5.5268    3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    5.4634    5.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    2.8953    4.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    3.5697    3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -2.8564   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -4.6556   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -4.0219   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -4.4645   -3.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -5.8672   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -5.2094   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -5.5039   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -7.1074   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
  4  3  1  0
  2  1  2  3
  3  2  1  0
 36 37  2  0
  2 29  1  0
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 11 12  1  0
  6  7  1  1
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 27 25  1  0
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 27 28  1  0
 17 16  1  0
 11  5  1  0
 18 19  1  0
  6  8  1  0
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 34 78  1  0
 34 79  1  0
  1 38  1  0
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 13 57  1  0
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 15 59  1  6
 23 66  1  1
 24 67  1  0
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 27 70  1  1
 28 71  1  0
 18 61  1  0
 18 62  1  0
 17 60  1  6
 21 63  1  0
 21 64  1  0
 21 65  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.336  -1.947  -3.750  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.443  -1.761  -2.763  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.383  -0.501  -2.721  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.073   0.278  -1.446  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.274  -0.580  -0.175  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.526  -1.941  -0.224  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.058  -1.719  -0.147  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.087  -2.820   0.989  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.481  -2.063   2.190  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.146  -0.692   2.373  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.115   0.245   1.163  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.453   0.992   1.427  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.003   1.323   1.099  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.149   1.954   2.375  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.173   2.956   2.368  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.452   2.372   2.143  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.515   3.342   2.143  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.829   2.621   1.808  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.158   1.687   2.851  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.258   0.931   2.595  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.513  -0.005   3.736  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.947   0.995   1.587  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.589   4.076   3.491  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.566   5.120   3.448  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.227   4.689   3.827  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.279   5.260   5.144  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.129   3.635   3.747  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.860   4.266   3.982  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.175  -2.697  -1.582  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.814  -4.114  -1.699  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.216  -5.000  -2.811  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.164  -5.521  -2.595  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.964  -5.568  -1.531  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.256  -6.193  -1.862  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.146  -6.519  -3.243  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.921  -6.137  -3.698  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.515  -6.285  -4.837  0.00  0.00           O+0
HETATM   38  H   UNK     0       1.980  -2.817  -3.809  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.464  -1.214  -4.542  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.190   0.141  -3.590  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.448  -0.761  -2.758  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.727   1.157  -1.414  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.956   0.652  -1.502  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.332  -0.889  -0.212  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.604  -2.663  -0.245  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.422  -1.051  -0.933  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.373  -1.298   0.810  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.932  -3.433   1.327  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.689  -3.531   0.684  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.333  -2.664   3.096  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.566  -1.956   2.072  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.222  -0.819   2.545  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.241  -0.244   3.297  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.294   0.294   1.505  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.421   1.563   2.362  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.683   1.699   0.623  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.956   0.872   0.812  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.753   2.094   0.362  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.939   3.682   1.577  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.326   4.061   1.335  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.645   3.345   1.702  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.703   2.068   0.869  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.401  -0.606   3.521  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.692   0.566   4.651  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.660  -0.677   3.862  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.879   3.390   4.297  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.442   5.619   4.281  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.009   5.527   3.152  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.348   5.463   5.370  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.261   2.895   4.546  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.195   3.570   3.801  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.913  -2.856  -1.572  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.728  -4.656  -0.751  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.891  -4.022  -1.883  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.242  -4.465  -3.765  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.878  -5.867  -2.934  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.720  -5.209  -0.543  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.093  -5.504  -1.717  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.428  -7.107  -1.286  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    1    3   29                                                  
CONECT    3    4    2   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    6   11    4   44                                             
CONECT    6    5    7    8   29                                             
CONECT    7    6   45   46   47                                             
CONECT    8    9    6   48   49                                             
CONECT    9   10    8   50   51                                             
CONECT   10    9   11   52   53                                             
CONECT   11   13   12   10    5                                             
CONECT   12   11   54   55   56                                             
CONECT   13   11   14   57   58                                             
CONECT   14   13   15                                                       
CONECT   15   27   16   14   59                                             
CONECT   16   15   17                                                       
CONECT   17   23   16   18   60                                             
CONECT   18   19   17   61   62                                             
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20   63   64   65                                             
CONECT   22   20                                                            
CONECT   23   25   17   24   66                                             
CONECT   24   23   67                                                       
CONECT   25   27   23   26   68                                             
CONECT   26   25   69                                                       
CONECT   27   15   25   28   70                                             
CONECT   28   27   71                                                       
CONECT   29    2   30    6   72                                             
CONECT   30   29   31   73   74                                             
CONECT   31   30   32   75   76                                             
CONECT   32   36   31   33                                                  
CONECT   33   34   32   77                                                  
CONECT   34   33   35   78   79                                             
CONECT   35   34   36                                                       
CONECT   36   35   32   37                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
    1.3361   -1.9474   -3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -1.7608   -2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -0.5007   -2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    0.2777   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -0.5804   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5263   -1.9410   -0.2243 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -1.7192   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -2.8200    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.0628    2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -0.6922    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    0.2447    1.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4533    0.9920    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.3226    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    1.9544    2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.9560    2.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4524    2.3720    2.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    3.3421    2.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8286    2.6211    1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.6873    2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585    0.9309    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₉

Average Mass

522.6350 Da

Monoisotopic Mass

522.28288 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalen-1-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-hexahydro-2H-naphthalen-1-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@]23[H])C([H])([H])C([H])([H])C2=C([H])C([H])([H])OC2=O)O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C28H42O9/c1-16-6-9-21-27(3,11-5-12-28(21,4)19(16)8-7-18-10-13-34-25(18)33)15-36-26-24(32)23(31)22(30)20(37-26)14-35-17(2)29/h10,19-24,26,30-32H,1,5-9,11-15H2,2-4H3/t19-,20-,21-,22-,23+,24-,26-,27+,28+/m1/s1

InChI Key

LIIMOJLTWWSQGN-HDWGBIQKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Potamogeton natans	JEOL database	Cangiano, T., et al, Phytochemistry 56, 469 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.53	ALOGPS
logP	2.64	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.62 m³·mol⁻¹	ChemAxon
Polarizability	56.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Cangiano, T., et al. (2001). Cangiano, T., et al, Phytochemistry 56, 469 (2001) . Phytochem..

Showing NP-Card for 19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+ (NP0031366)

MOL for NP0031366 (19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+)

3D MOL for NP0031366 (19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+)

3D SDF for NP0031366 (19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+)

3D-SDF for NP0031366 (19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+)

PDB for NP0031366 (19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+)

3D PDB for NP0031366 (19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+)

SMILES for NP0031366 (19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+)

INCHI for NP0031366 (19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+)

Structure for NP0031366 (19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+)

3D Structure for NP0031366 (19-[6-(O)-acetyl-beta-glucopyranosyloxy]-8(17),13-ent-labdadien-15,16-lac+)