NP-MRD: Showing NP-Card for beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate (NP0041713)

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Record Information

Version

2.0

Created at

2021-06-20 23:33:52 UTC

Updated at

2021-06-30 00:16:23 UTC

NP-MRD ID

NP0041713

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate

Provided By

JEOL Database JEOL Logo

Description

beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate is found in Anemone rivularis var. flore-minore. beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate was first documented in 2012 (Ding, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101333D          

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M  END

     RDKit          3D

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  3  6  1  0
  8  9  2  0
 20 22  1  1
 15 14  1  0
  3  5  1  1
 25 34  1  0
 34 32  1  0
 32 30  1  0
 30 27  1  0
 27 26  1  0
 26 25  1  0
 30 31  1  0
 32 33  1  0
 34 35  1  0
 20 21  1  0
 28 29  1  0
 27 28  1  0
 25 24  1  0
 13 50  1  0
 13 51  1  0
  7 45  1  0
  7 46  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
  6 43  1  0
  6 44  1  0
  5 42  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
  2 38  1  0
  1 36  1  0
  1 37  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 25 65  1  1
 30 70  1  6
 31 71  1  0
 32 72  1  1
 33 73  1  0
 34 74  1  6
 35 75  1  0
 28 67  1  0
 28 68  1  0
 27 66  1  1
 29 69  1  0
M  END


  Mrv1652306212101333D          

 75 77  0  0  0  0            999 V2000
   -0.2691   -5.0829    3.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -4.7790    2.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -4.0735    3.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2613   -5.0343    3.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -3.7050    4.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -2.7675    2.6855 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7407   -2.9512    1.2110 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8549   -1.6362    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -0.8204    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -1.0419    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    0.4251   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    1.1976   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.6783   -1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7235    0.1725   -0.9873 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7370   -1.3469   -0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0588   -2.2535   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -1.7210   -0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8507   -0.8907   -0.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6287   -0.2837   -1.9598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6408    0.6010   -2.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1358    0.5671   -3.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    2.0694   -1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    3.0325   -2.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.1870   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    3.5275   -0.2224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1505    3.4584    1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924    4.7412    1.7286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7222    4.5422    3.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5519    3.9707    3.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    5.3038    1.0430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0652    6.6001    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    5.3968   -0.4615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7045    5.8164   -1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    4.0605   -1.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7637    4.2830   -2.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -5.6091    3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -4.8464    4.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -5.0934    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -5.8776    4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -5.4415    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -4.5321    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -3.0796    4.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -2.1228    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -2.2078    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -3.4839    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -3.6151    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0691   -2.0238    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -0.9674    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.2098   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    1.7618   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.6858   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -3.3051   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.9756   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -2.2330   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.6251    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -2.7787   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -1.5168   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.0962    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -1.1028   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    0.2962   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    0.8532   -4.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    1.2699   -3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -0.4241   -3.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    4.1698   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    5.4128    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    5.4882    3.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    3.8484    3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    3.2115    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    4.6554    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    6.9500    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    6.1842   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    5.6698   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    3.3332   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    4.0775   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 14 52  1  1  0  0  0
  6  7  1  0  0  0  0
 11 12  2  0  0  0  0
 15  8  1  0  0  0  0
  3  2  1  0  0  0  0
 15 17  1  0  0  0  0
  2  1  2  3  0  0  0
 14 13  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
 14 20  1  0  0  0  0
 22 24  1  0  0  0  0
 13 11  1  0  0  0  0
 22 23  2  0  0  0  0
 20 19  1  0  0  0  0
 11  9  1  0  0  0  0
 15 16  1  6  0  0  0
 18 19  1  0  0  0  0
  3  6  1  0  0  0  0
  8  9  2  0  0  0  0
 20 22  1  1  0  0  0
 15 14  1  0  0  0  0
  3  5  1  1  0  0  0
 25 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 27  1  0  0  0  0
 27 26  1  0  0  0  0
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 25 24  1  0  0  0  0
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 13 51  1  0  0  0  0
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 21 62  1  0  0  0  0
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 21 64  1  0  0  0  0
  2 38  1  0  0  0  0
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 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
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 25 65  1  1  0  0  0
 30 70  1  6  0  0  0
 31 71  1  0  0  0  0
 32 72  1  1  0  0  0
 33 73  1  0  0  0  0
 34 74  1  6  0  0  0
 35 75  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 27 66  1  1  0  0  0
 29 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041713

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O9/c1-6-24(3,33)11-8-15-14(2)16(28)12-18-25(15,4)9-7-10-26(18,5)23(32)35-22-21(31)20(30)19(29)17(13-27)34-22/h6,17-22,27,29-31,33H,1,7-13H2,2-5H3/t17-,18-,19-,20+,21-,22+,24+,25-,26-/m1/s1

> <INCHI_KEY>
OVVBARDXVCIOFW-IDGZEDAZSA-N

> <FORMULA>
C26H40O9

> <MOLECULAR_WEIGHT>
496.597

> <EXACT_MASS>
496.267232868

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.02830488490381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4aS,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-1,4a,6-trimethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.4591692523333315

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194594385122354

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196142641040538

> <JCHEM_PKA_STRONGEST_BASIC>
-1.326215513781321

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
126.72579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4aS,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -0.2691   -5.0829    3.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -4.7790    2.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -4.0735    3.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2613   -5.0343    3.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -3.7050    4.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -2.7675    2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -2.9512    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.6362    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -0.8204    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -1.0419    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    0.4251   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    1.1976   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0588   -2.2535   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8507   -0.8907   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -0.2837   -1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5977    3.0325   -2.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.1870   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0289   -3.6151    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -0.2871    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691   -2.0238    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -0.9674    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.2098   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    1.7618   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.6858   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -3.3051   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.9756   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -2.2330   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.6251    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -2.7787   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -1.5168   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.0962    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -1.1028   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    0.2962   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    0.8532   -4.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    1.2699   -3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -0.4241   -3.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    4.1698   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    5.4128    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    5.4882    3.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    3.8484    3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    3.2115    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    4.6554    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    6.9500    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8410    3.3332   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    4.0775   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 14 52  1  1
  6  7  1  0
 11 12  2  0
 15  8  1  0
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 29 69  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.269  -5.083   3.707  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.820  -4.779   2.984  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.071  -4.074   3.469  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.261  -5.034   3.421  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.906  -3.705   4.843  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.342  -2.768   2.686  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.741  -2.951   1.211  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.855  -1.636   0.433  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.925  -0.820   0.611  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.074  -1.042   1.560  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.085   0.425  -0.211  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.019   1.198  -0.002  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.123   0.678  -1.339  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.724   0.173  -0.987  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.737  -1.347  -0.618  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.059  -2.253  -1.832  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.327  -1.721  -0.067  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.851  -0.891  -0.583  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.629  -0.284  -1.960  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.641   0.601  -2.041  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.136   0.567  -3.507  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.259   2.069  -1.751  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.598   3.033  -2.430  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.490   2.187  -0.627  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.818   3.527  -0.222  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.151   3.458   1.171  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.492   4.741   1.729  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.722   4.542   3.231  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.552   3.971   3.821  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.739   5.304   1.043  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.065   6.600   1.544  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.491   5.397  -0.462  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.704   5.816  -1.108  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.021   4.061  -1.040  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.764   4.283  -2.437  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.105  -5.609   3.255  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.348  -4.846   4.763  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.822  -5.093   1.942  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.111  -5.878   4.106  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.430  -5.441   2.419  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.178  -4.532   3.751  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.163  -3.080   4.885  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.458  -2.123   2.763  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.124  -2.208   3.214  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.697  -3.484   1.142  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.029  -3.615   0.713  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.058  -0.287   2.353  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.069  -2.024   2.037  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.030  -0.967   1.029  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.532   0.210  -2.239  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.092   1.762  -1.504  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.464   0.686  -0.046  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.157  -3.305  -1.537  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.001  -1.976  -2.315  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.274  -2.233  -2.590  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.302  -1.625   1.024  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.116  -2.779  -0.274  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.751  -1.517  -0.600  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.063  -0.096   0.141  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.578  -1.103  -2.687  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.518   0.296  -2.241  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.329   0.853  -4.193  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.957   1.270  -3.686  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.482  -0.424  -3.808  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.065   4.170  -0.336  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.633   5.413   1.603  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.933   5.488   3.737  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.549   3.848   3.415  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.317   3.212   3.254  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.605   4.655   1.228  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.747   6.950   0.934  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.758   6.184  -0.677  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.547   5.670  -2.064  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.841   3.333  -1.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.823   4.077  -2.630  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    3    1   38                                                  
CONECT    3    2    4    6    5                                             
CONECT    4    3   39   40   41                                             
CONECT    5    3   42                                                       
CONECT    6    7    3   43   44                                             
CONECT    7    8    6   45   46                                             
CONECT    8    7   15    9                                                  
CONECT    9   10   11    8                                                  
CONECT   10    9   47   48   49                                             
CONECT   11   12   13    9                                                  
CONECT   12   11                                                            
CONECT   13   14   11   50   51                                             
CONECT   14   52   13   20   15                                             
CONECT   15    8   17   16   14                                             
CONECT   16   15   53   54   55                                             
CONECT   17   15   18   56   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   20   18   60   61                                             
CONECT   20   14   19   22   21                                             
CONECT   21   20   62   63   64                                             
CONECT   22   24   23   20                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   34   26   24   65                                             
CONECT   26   27   25                                                       
CONECT   27   30   26   28   66                                             
CONECT   28   29   27   67   68                                             
CONECT   29   28   69                                                       
CONECT   30   32   27   31   70                                             
CONECT   31   30   71                                                       
CONECT   32   34   30   33   72                                             
CONECT   33   32   73                                                       
CONECT   34   25   32   35   74                                             
CONECT   35   34   75                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

RDKit          3D

75 77  0  0  0  0  0  0  0  0999 V2000
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    0.8197   -4.7790    2.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -4.0735    3.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2613   -5.0343    3.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -3.7050    4.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -2.7675    2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -2.9512    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.6362    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -0.8204    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -1.0419    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    0.4251   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    1.1976   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.6783   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    0.1725   -0.9873 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7370   -1.3469   -0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7222    4.5422    3.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    3.9707    3.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0652    6.6001    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    5.3968   -0.4615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7045    5.8164   -1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    4.0605   -1.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7637    4.2830   -2.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -5.6091    3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8222   -5.0934    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -5.8776    4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -5.4415    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -4.5321    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -3.0796    4.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -2.1228    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -2.2078    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -3.4839    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -3.6151    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -0.2871    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691   -2.0238    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -0.9674    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.2098   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    1.7618   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.6858   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -3.3051   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.9756   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -2.2330   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.6251    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -2.7787   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -1.5168   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.0962    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -1.1028   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    0.2962   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    0.8532   -4.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    1.2699   -3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -0.4241   -3.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    4.1698   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    5.4128    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    5.4882    3.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    3.8484    3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    3.2115    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    4.6554    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    6.9500    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    6.1842   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    5.6698   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    3.3332   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    4.0775   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
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  6  7  1  0
 11 12  2  0
 15  8  1  0
  3  2  1  0
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  2  1  2  3
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 28 67  1  0
 28 68  1  0
 27 66  1  1
 29 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₉

Average Mass

496.5970 Da

Monoisotopic Mass

496.26723 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4aS,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-1,4a,6-trimethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4aS,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H40O9/c1-6-24(3,33)11-8-15-14(2)16(28)12-18-25(15,4)9-7-10-26(18,5)23(32)35-22-21(31)20(30)19(29)17(13-27)34-22/h6,17-22,27,29-31,33H,1,7-13H2,2-5H3/t17-,18-,19-,20+,21-,22+,24+,25-,26-/m1/s1

InChI Key

OVVBARDXVCIOFW-IDGZEDAZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Anemone rivularis var. flore-minore	JEOL database	Ding, Y., et al, Phytochem. Lett. 5, 668 (2012)

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	1.03	ALOGPS
logP	1.46	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.73 m³·mol⁻¹	ChemAxon
Polarizability	53.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Ding, Y., et al. (2012). Ding, Y., et al, Phytochem. Lett. 5, 668 (2012). Phytochem..

Showing NP-Card for beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate (NP0041713)

MOL for NP0041713 (beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate)

3D MOL for NP0041713 (beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate)

3D SDF for NP0041713 (beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate)

3D-SDF for NP0041713 (beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate)

PDB for NP0041713 (beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate)

3D PDB for NP0041713 (beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate)

SMILES for NP0041713 (beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate)

INCHI for NP0041713 (beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate)

Structure for NP0041713 (beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate)

3D Structure for NP0041713 (beta-D-glucopyranosyl (13S)-13-hydroxy-7-oxo-labda-8,14-diene-18-oate)