NP-MRD: Showing NP-Card for tricalysioside Z (NP0040108)

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Record Information

Version

2.0

Created at

2021-06-20 22:21:52 UTC

Updated at

2021-06-30 00:13:50 UTC

NP-MRD ID

NP0040108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tricalysioside Z

Provided By

JEOL Database JEOL Logo

Description

tricalysioside Z is found in Tricalysia dubia. tricalysioside Z was first documented in 2011 (Shitamoto, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100213D          

 99104  0  0  0  0            999 V2000
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    0.5422    0.6542   -0.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5227    4.4444   -3.7526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7779    5.7726   -3.9484 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0453    4.6456   -3.8020 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100213D          

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  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 23 70  1  6  0  0  0
 28 75  1  1  0  0  0
 29 76  1  0  0  0  0
 30 77  1  1  0  0  0
 31 78  1  0  0  0  0
 32 79  1  6  0  0  0
 33 80  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 25 71  1  6  0  0  0
 27 74  1  0  0  0  0
  5 52  1  6  0  0  0
 10 57  1  1  0  0  0
 11 58  1  0  0  0  0
 12 59  1  6  0  0  0
 13 60  1  0  0  0  0
 14 61  1  1  0  0  0
 15 62  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  7 53  1  6  0  0  0
  9 56  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
  3 51  1  6  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 39 88  1  1  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 47 98  1  0  0  0  0
 47 99  1  0  0  0  0
 45 95  1  0  0  0  0
 45 96  1  0  0  0  0
 44 94  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 46 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040108

> <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])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]5([H])C([H])([H])[C@]4(C([H])([H])[C@]5(O[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O15/c1-29(28(42)47-27-25(41)23(39)21(37)16(11-34)45-27)7-6-19(46-26-24(40)22(38)20(36)15(10-33)44-26)30(2)17(29)5-8-31-9-14(3-4-18(30)31)32(43,12-31)13-35/h14-27,33-41,43H,3-13H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21+,22+,23-,24-,25+,26+,27-,29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
WFMUUUXXUIVMAH-URZCZADASA-N

> <FORMULA>
C32H52O15

> <MOLECULAR_WEIGHT>
676.753

> <EXACT_MASS>
676.330620974

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.63671845617687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4S,5R,8S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-2.4763554223333317

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.412092580590727

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.896943995149192

> <JCHEM_PKA_STRONGEST_BASIC>
-3.075750754181512

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
157.1719

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4S,5R,8S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -0.2258    0.5699    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    0.6542   -0.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1661    2.0103   -0.8045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2500    2.1785   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    2.6248   -2.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1218    3.9051   -2.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227    4.4444   -3.7526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7779    5.7726   -3.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    6.3977   -5.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    4.6456   -3.8020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5041    5.0866   -5.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    3.3195   -3.5001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1604    3.5157   -3.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    2.6991   -2.1990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8381    1.4002   -2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    3.2504   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.2032    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    1.9319    0.9077 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2259    1.9622    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    2.0299    2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    3.0407    2.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    0.8794    3.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    0.8314    4.4231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169   -0.5518    4.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.7762    6.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146   -2.2815    6.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -2.7346    5.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -0.2607    7.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0507   -0.4121    8.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    1.2198    6.8146 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8270    1.6673    7.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    1.4793    5.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2827    2.9051    5.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.6854    0.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6702   -0.6733    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.7291   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.9452   -0.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2653   -2.7421    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -3.2333   -0.2723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9436   -2.0309   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -0.8627   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -0.5923   -1.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4543   -3.8239   -1.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0904   -5.1209   -1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -4.0429   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -4.9760   -2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306   -2.9109   -1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    0.3957    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.2188    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    1.4944    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    1.9844   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.8907   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    3.7660   -4.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    6.4597   -3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    5.5966   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    7.1800   -5.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    5.3965   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    5.7585   -5.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    2.6172   -4.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    4.0600   -4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    3.2873   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971    1.5611   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    3.3994    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    4.1526   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    3.2598   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    4.1088    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    1.8362   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    1.1839    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    2.9178    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.3301    4.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -0.2559    6.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -2.5245    7.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -2.8561    5.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -2.2377    5.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.8243    6.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    0.0920    8.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    1.8164    7.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    2.5463    7.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    1.0575    5.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2120    4.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    0.8095   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.9964    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -0.6229    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -1.4295   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -2.6690   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -2.1662    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -3.5919    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -3.9993    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -2.3373   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -1.6732    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -1.0609   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    0.0133   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -0.2677   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -5.7446   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -3.1260   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -4.4938   -3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -4.5088   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -2.3482   -2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -3.5103   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 23 32  1  0
 32 30  1  0
 30 28  1  0
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 24 23  1  0
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 39 40  1  0
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  2 42  1  0
 16 17  1  0
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 17 18  1  0
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  2  3  1  0
  2 34  1  0
 34 35  1  0
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 39 38  1  0
  5 14  1  0
 14 12  1  0
 12 10  1  0
  2  1  1  1
 10  7  1  0
 42 93  1  6
  7  6  1  0
 34 81  1  6
  6  5  1  0
 39 43  1  0
 37 47  1  0
 10 11  1  0
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 43 47  1  0
 12 13  1  0
 43 44  1  1
 14 15  1  0
 18 20  1  1
 18 19  1  0
 45 46  1  0
  3  4  1  0
  8  9  1  0
 20 21  2  0
 20 22  1  0
 25 26  1  0
 23 22  1  0
  7  8  1  0
  5  4  1  0
 23 70  1  6
 28 75  1  1
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 30 77  1  1
 31 78  1  0
 32 79  1  6
 33 80  1  0
 26 72  1  0
 26 73  1  0
 25 71  1  6
 27 74  1  0
  5 52  1  6
 10 57  1  1
 11 58  1  0
 12 59  1  6
 13 60  1  0
 14 61  1  1
 15 62  1  0
  8 54  1  0
  8 55  1  0
  7 53  1  6
  9 56  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
  3 51  1  6
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 39 88  1  1
 38 86  1  0
 38 87  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47 98  1  0
 47 99  1  0
 45 95  1  0
 45 96  1  0
 44 94  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 46 97  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      -0.226   0.570   1.270  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.542   0.654  -0.069  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.166   2.010  -0.805  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.250   2.179  -0.913  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.690   2.625  -2.207  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.122   3.905  -2.493  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.523   4.444  -3.753  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.778   5.773  -3.948  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.160   6.398  -5.171  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.045   4.646  -3.802  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.504   5.087  -5.086  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.738   3.320  -3.500  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.160   3.516  -3.413  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.234   2.699  -2.199  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.838   1.400  -2.073  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.703   3.250  -0.071  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.205   3.203   0.162  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.679   1.932   0.908  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.226   1.962   0.886  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.289   2.030   2.389  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.866   3.041   2.939  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.532   0.879   3.057  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.088   0.831   4.423  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.917  -0.552   4.745  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.461  -0.776   6.087  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.215  -2.281   6.276  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.138  -2.735   5.451  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.505  -0.261   7.081  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.051  -0.412   8.428  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.772   1.220   6.815  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.827   1.667   7.682  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.141   1.479   5.353  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.283   2.905   5.216  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.113   0.685   0.135  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.670  -0.673   0.593  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.416  -1.729  -0.472  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.927  -1.945  -0.732  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.265  -2.742   0.405  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.012  -3.233  -0.272  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.944  -2.031  -0.437  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.341  -0.863  -1.226  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.174  -0.592  -1.014  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.454  -3.824  -1.582  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.090  -5.121  -1.260  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.457  -4.043  -2.722  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.459  -4.976  -2.306  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.731  -2.911  -1.952  0.00  0.00           C+0
HETATM   48  H   UNK     0      -1.294   0.396   1.122  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.153  -0.219   1.920  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.166   1.494   1.847  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.619   1.984  -1.806  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.355   1.891  -2.952  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.217   3.766  -4.561  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.987   6.460  -3.121  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.304   5.597  -3.962  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.586   7.180  -5.274  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.362   5.396  -3.068  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.857   5.758  -5.398  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.593   2.617  -4.331  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.385   4.060  -4.195  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.575   3.287  -1.338  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.797   1.561  -2.180  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.168   3.399   0.874  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.477   4.153  -0.650  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.703   3.260  -0.816  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.506   4.109   0.704  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.613   1.836  -0.131  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.667   1.184   1.517  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.604   2.918   1.270  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.113   1.330   4.510  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.503  -0.256   6.221  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.962  -2.525   7.312  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.101  -2.856   5.987  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.657  -2.238   5.705  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.441  -0.824   6.985  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.692   0.092   8.972  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.894   1.816   7.094  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.084   2.546   7.334  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.131   1.058   5.140  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.724   3.212   4.470  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.520   0.810  -0.883  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.235  -0.996   1.542  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.752  -0.623   0.744  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.915  -1.430  -1.403  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.892  -2.669  -0.164  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.059  -2.166   1.306  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.889  -3.592   0.711  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.495  -3.999   0.345  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.883  -2.337  -0.911  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.223  -1.673   0.562  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.493  -1.061  -2.294  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.952   0.013  -1.023  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.543  -0.268  -2.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.662  -5.745  -1.313  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.945  -3.126  -3.061  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.952  -4.494  -3.583  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.057  -4.509  -1.696  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.544  -2.348  -2.873  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.634  -3.510  -2.123  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2   42    3   34    1                                             
CONECT    3   16    2    4   51                                             
CONECT    4    3    5                                                       
CONECT    5   14    6    4   52                                             
CONECT    6    7    5                                                       
CONECT    7   10    6    8   53                                             
CONECT    8    9    7   54   55                                             
CONECT    9    8   56                                                       
CONECT   10   12    7   11   57                                             
CONECT   11   10   58                                                       
CONECT   12   14   10   13   59                                             
CONECT   13   12   60                                                       
CONECT   14    5   12   15   61                                             
CONECT   15   14   62                                                       
CONECT   16   17    3   63   64                                             
CONECT   17   16   18   65   66                                             
CONECT   18   17   34   20   19                                             
CONECT   19   18   67   68   69                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   32   24   22   70                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   71                                             
CONECT   26   27   25   72   73                                             
CONECT   27   26   74                                                       
CONECT   28   30   25   29   75                                             
CONECT   29   28   76                                                       
CONECT   30   32   28   31   77                                             
CONECT   31   30   78                                                       
CONECT   32   23   30   33   79                                             
CONECT   33   32   80                                                       
CONECT   34   18    2   35   81                                             
CONECT   35   34   36   82   83                                             
CONECT   36   37   35   84   85                                             
CONECT   37   36   42   38   47                                             
CONECT   38   37   39   86   87                                             
CONECT   39   40   38   43   88                                             
CONECT   40   39   41   89   90                                             
CONECT   41   42   40   91   92                                             
CONECT   42   37   41    2   93                                             
CONECT   43   39   45   47   44                                             
CONECT   44   43   94                                                       
CONECT   45   43   46   95   96                                             
CONECT   46   45   97                                                       
CONECT   47   37   43   98   99                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    5                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
   -0.2258    0.5699    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    0.6542   -0.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1661    2.0103   -0.8045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2500    2.1785   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    2.6248   -2.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1218    3.9051   -2.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227    4.4444   -3.7526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7779    5.7726   -3.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    6.3977   -5.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    4.6456   -3.8020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5041    5.0866   -5.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    3.3195   -3.5001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1604    3.5157   -3.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    2.6991   -2.1990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8381    1.4002   -2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    3.2504   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.2032    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    1.9319    0.9077 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2259    1.9622    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    2.0299    2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    3.0407    2.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    0.8794    3.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    0.8314    4.4231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169   -0.5518    4.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.7762    6.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146   -2.2815    6.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -2.7346    5.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -0.2607    7.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0507   -0.4121    8.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    1.2198    6.8146 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8270    1.6673    7.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    1.4793    5.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2827    2.9051    5.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.6854    0.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6702   -0.6733    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.7291   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.9452   -0.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2653   -2.7421    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -3.2333   -0.2723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9436   -2.0309   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -0.8627   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -0.5923   -1.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4543   -3.8239   -1.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0904   -5.1209   -1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -4.0429   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -4.9760   -2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306   -2.9109   -1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    0.3957    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.2188    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    1.4944    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    1.9844   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.8907   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    3.7660   -4.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    6.4597   -3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    5.5966   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    7.1800   -5.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    5.3965   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    5.7585   -5.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    2.6172   -4.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    4.0600   -4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    3.2873   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971    1.5611   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    3.3994    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    4.1526   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    3.2598   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    4.1088    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    1.8362   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    1.1839    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    2.9178    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.3301    4.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -0.2559    6.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -2.5245    7.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -2.8561    5.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -2.2377    5.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.8243    6.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    0.0920    8.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    1.8164    7.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    2.5463    7.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    1.0575    5.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2120    4.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    0.8095   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.9964    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -0.6229    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -1.4295   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -2.6690   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -2.1662    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -3.5919    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -3.9993    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -2.3373   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -1.6732    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -1.0609   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    0.0133   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -0.2677   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -5.7446   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -3.1260   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -4.4938   -3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -4.5088   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -2.3482   -2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -3.5103   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
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 19 69  1  0
 46 97  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₁₅

Average Mass

676.7530 Da

Monoisotopic Mass

676.33062 Da

IUPAC Name

(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4S,5R,8S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

Traditional Name

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])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]5([H])C([H])([H])[C@]4(C([H])([H])[C@]5(O[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C32H52O15/c1-29(28(42)47-27-25(41)23(39)21(37)16(11-34)45-27)7-6-19(46-26-24(40)22(38)20(36)15(10-33)44-26)30(2)17(29)5-8-31-9-14(3-4-18(30)31)32(43,12-31)13-35/h14-27,33-41,43H,3-13H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21+,22+,23-,24-,25+,26+,27-,29-,30-,31+,32+/m1/s1

InChI Key

WFMUUUXXUIVMAH-URZCZADASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Diplospora dubia	JEOL database	Shitamoto, J., et al, Chem. Pharm. Bull. 59, 72 (2011).

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	-1.6	ALOGPS
logP	-2.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.17 m³·mol⁻¹	ChemAxon
Polarizability	69.64 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Shitamoto, J., et al. (2011). Shitamoto, J., et al, Chem. Pharm. Bull. 59, 72 (2011).. Chem. Pharm. Bull..

Showing NP-Card for tricalysioside Z (NP0040108)

MOL for NP0040108 (tricalysioside Z)

3D MOL for NP0040108 (tricalysioside Z)

3D SDF for NP0040108 (tricalysioside Z)

3D-SDF for NP0040108 (tricalysioside Z)

PDB for NP0040108 (tricalysioside Z)

3D PDB for NP0040108 (tricalysioside Z)

SMILES for NP0040108 (tricalysioside Z)

INCHI for NP0040108 (tricalysioside Z)

Structure for NP0040108 (tricalysioside Z)

3D Structure for NP0040108 (tricalysioside Z)