Np mrd loader

Showing NP-Card for rivaloside A (NP0029196)

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Record Information
Version2.0
Created at2021-06-19 20:53:18 UTC
Updated at2021-06-29 23:56:24 UTC
NP-MRD IDNP0029196
Secondary Accession NumbersNone
Natural Product Identification
Common Namerivaloside A
Provided ByJEOL DatabaseJEOL Logo
Description rivaloside A is found in Galium rivale. rivaloside A was first documented in 2000 (Rosa, S. D., et al.). Based on a literature review very few articles have been published on Rivaloside A.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0029196 (rivaloside A)


  Mrv1652306192122533D          

128134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0029196 (rivaloside A)

     RDKit          3D

128134  0  0  0  0  0  0  0  0999 V2000
   -1.8110   -6.8235    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -5.7271    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -5.8387    3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -4.5881    2.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -3.4490    2.6801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2725   -2.5586    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -1.4217    2.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2131   -0.1204    2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.8172    3.7404 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0029196 (rivaloside A)


  Mrv1652306192122533D          

128134  0  0  0  0            999 V2000
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   -6.6981    2.3116   -3.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363    1.4668   -2.9091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1236    0.4836   -2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    1.8583   -2.4028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2928    0.7078   -2.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    5.5139   -3.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9606    6.7827   -3.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    5.6785   -2.9531 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7909    6.5470   -3.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    4.3329   -2.7471 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8891    4.6006   -2.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -0.0766    0.5244 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7101   -0.0030    1.4816 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5115   -0.9170    1.0926 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9688   -2.3842    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -2.1153    4.7340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6468   -3.1261    5.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -0.8701    5.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -2.6889    3.9689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2014   -3.4655    4.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -7.7383    3.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -7.0151    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -6.5471    4.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8131    0.6645    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.2893    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -2.7802    3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    0.1722    4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -1.1431    5.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -1.9360    3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -0.2682    3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    1.5480    2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    1.4034    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2889   -2.3643    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -1.6207   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7688   -0.6616   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.2069   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784   -3.9360   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827   -2.8425   -3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673   -2.6612   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -3.4583   -4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -2.3978   -5.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -1.8055   -4.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4531   -0.5144   -3.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -0.3915   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0029196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C(=O)[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H68O16/c1-20(46)57-22-17-41(6)25(40(4,5)34(22)53)11-12-43(8)26(41)10-9-21-27-35(54)39(2,3)13-15-44(27,16-14-42(21,43)7)38(55)60-37-33(52)31(50)29(48)24(59-37)19-56-36-32(51)30(49)28(47)23(18-45)58-36/h9,22-34,36-37,45,47-53H,10-19H2,1-8H3/t22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32-,33-,34-,36-,37+,41+,42-,43-,44+/m1/s1

> <INCHI_KEY>
JFQWKAYZNIEBPI-LYKDZTBVSA-N

> <FORMULA>
C44H68O16

> <MOLECULAR_WEIGHT>
853.012

> <EXACT_MASS>
852.45073611

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.91518606532736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aR,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-11-(acetyloxy)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.5108353183333323

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.406497228064808

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.894494079646408

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3505838752619095

> <JCHEM_POLAR_SURFACE_AREA>
259.2

> <JCHEM_REFRACTIVITY>
209.70110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aR,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-11-(acetyloxy)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1-oxo-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0029196 (rivaloside A)

     RDKit          3D

128134  0  0  0  0  0  0  0  0999 V2000
   -1.8110   -6.8235    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -5.7271    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -5.8387    3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -4.5881    2.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -3.4490    2.6801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2725   -2.5586    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -1.4217    2.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2131   -0.1204    2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.8172    3.7404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1021   -0.8553    4.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -0.9135    3.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -0.5355    1.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9479    1.0042    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.3201    1.3944 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0029196 (rivaloside A)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.811  -6.824   3.571  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.805  -5.727   3.345  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.014  -5.839   3.496  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.170  -4.588   2.957  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.018  -3.449   2.680  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.272  -2.559   1.671  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.371  -1.422   2.281  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.213  -0.120   2.254  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.962  -1.817   3.740  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.102  -0.855   4.306  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.381  -0.914   3.473  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.188  -0.536   1.981  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.948   1.004   1.917  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.047  -1.320   1.394  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.301  -0.894  -0.066  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.946  -0.764  -0.887  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.210  -0.779  -0.415  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.363  -0.644  -1.416  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.877  -1.995  -1.950  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.372  -3.075  -1.636  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.000  -1.946  -2.994  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.122  -2.895  -2.542  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.434  -2.429  -4.338  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.528  -0.509  -3.159  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.793   0.164  -1.816  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.519   0.273  -0.933  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.100   1.753  -0.992  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.515   2.625  -0.234  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.278   2.021  -2.034  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.709   3.340  -2.057  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.487   3.244  -2.795  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.778   4.495  -2.854  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.582   4.247  -3.520  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.333   3.357  -2.684  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.595   3.009  -3.259  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.480   4.125  -3.235  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.774   3.803  -3.786  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.609   5.088  -3.781  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.923   6.104  -4.517  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.452   2.691  -2.974  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.698   2.312  -3.560  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.536   1.467  -2.909  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.124   0.484  -2.042  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.153   1.858  -2.403  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.293   0.708  -2.451  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.613   5.514  -3.634  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.961   6.783  -3.691  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.972   5.678  -2.953  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.791   6.547  -3.754  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.674   4.333  -2.747  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.889   4.601  -2.026  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.903  -0.077   0.524  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.710  -0.003   1.482  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.511  -0.917   1.093  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.969  -2.384   1.345  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.151  -2.115   4.734  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.647  -3.126   5.804  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.613  -0.870   5.529  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.387  -2.689   3.969  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.201  -3.466   4.854  0.00  0.00           O+0
HETATM   61  H   UNK     0      -2.340  -7.738   3.854  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.254  -7.015   2.650  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.132  -6.547   4.381  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.929  -3.814   2.188  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.671  -3.220   1.034  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.012  -2.101   1.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.238  -0.286   2.594  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.813   0.665   2.895  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.319   0.289   1.247  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.438  -2.780   3.629  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.268   0.172   4.366  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.367  -1.143   5.330  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.757  -1.936   3.569  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.137  -0.268   3.937  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.663   1.548   2.544  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.036   1.403   0.902  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.031   1.299   2.285  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.289  -2.364   1.338  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.957  -1.621  -0.557  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.806   0.074  -0.115  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.769  -0.662  -1.957  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.926  -0.207  -2.326  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.778  -3.936  -2.525  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.983  -2.842  -3.217  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.467  -2.661  -1.529  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.064  -3.458  -4.270  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.198  -2.398  -5.123  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.592  -1.806  -4.658  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.813   0.102  -3.726  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.453  -0.514  -3.750  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.581  -0.392  -1.293  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.223   1.156  -2.007  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.471   3.656  -1.032  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.592   4.841  -1.829  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.440   3.776  -4.500  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.135   5.185  -3.639  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.432   2.669  -4.290  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.633   3.496  -4.831  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.589   4.935  -4.241  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.749   5.464  -2.762  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.022   6.134  -4.142  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.664   3.038  -1.955  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.972   1.501  -3.084  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.467   0.988  -3.894  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.428  -0.195  -1.921  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.211   2.156  -1.348  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.395   1.058  -2.276  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.762   5.177  -4.668  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.635   7.405  -4.034  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.852   6.195  -1.992  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.691   6.470  -3.375  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.985   3.927  -3.717  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.893   4.077  -1.196  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.352  -1.076   0.568  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.678   0.611   0.888  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.409   1.046   1.529  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.060  -0.256   2.490  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.284  -2.545   2.380  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.842  -2.655   0.745  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.194  -3.117   1.106  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.417  -3.346   6.551  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.784  -2.735   6.353  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.340  -4.075   5.354  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.820  -0.478   6.174  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.939  -0.058   4.874  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.459  -1.116   6.181  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.041  -1.864   3.667  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.540  -4.249   4.374  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   59    6    4   64                                             
CONECT    6    7    5   65   66                                             
CONECT    7   14    6    9    8                                             
CONECT    8    7   67   68   69                                             
CONECT    9   10   56    7   70                                             
CONECT   10    9   11   71   72                                             
CONECT   11   10   12   73   74                                             
CONECT   12   11   14   13   54                                             
CONECT   13   12   75   76   77                                             
CONECT   14    7   12   15   78                                             
CONECT   15   14   16   79   80                                             
CONECT   16   17   15   81                                                  
CONECT   17   18   16   54                                                  
CONECT   18   17   26   19   82                                             
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   24   19   22   23                                             
CONECT   22   21   83   84   85                                             
CONECT   23   21   86   87   88                                             
CONECT   24   25   21   89   90                                             
CONECT   25   26   24   91   92                                             
CONECT   26   52   18   25   27                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   30   27                                                       
CONECT   30   31   50   29   93                                             
CONECT   31   32   30                                                       
CONECT   32   46   31   33   94                                             
CONECT   33   32   34   95   96                                             
CONECT   34   33   35                                                       
CONECT   35   44   36   34   97                                             
CONECT   36   37   35                                                       
CONECT   37   40   36   38   98                                             
CONECT   38   39   37   99  100                                             
CONECT   39   38  101                                                       
CONECT   40   42   37   41  102                                             
CONECT   41   40  103                                                       
CONECT   42   44   40   43  104                                             
CONECT   43   42  105                                                       
CONECT   44   35   42   45  106                                             
CONECT   45   44  107                                                       
CONECT   46   32   48   47  108                                             
CONECT   47   46  109                                                       
CONECT   48   50   46   49  110                                             
CONECT   49   48  111                                                       
CONECT   50   30   48   51  112                                             
CONECT   51   50  113                                                       
CONECT   52   53   26  114  115                                             
CONECT   53   54   52  116  117                                             
CONECT   54   53   55   12   17                                             
CONECT   55   54  118  119  120                                             
CONECT   56   59    9   57   58                                             
CONECT   57   56  121  122  123                                             
CONECT   58   56  124  125  126                                             
CONECT   59   56   60    5  127                                             
CONECT   60   59  128                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   18                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   25                                                            
CONECT   93   30                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   35                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
CONECT  118   55                                                            
CONECT  119   55                                                            
CONECT  120   55                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   58                                                            
CONECT  126   58                                                            
CONECT  127   59                                                            
CONECT  128   60                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  268    0
END
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3D PDB for NP0029196 (rivaloside A)

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SMILES for NP0029196 (rivaloside A)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C(=O)[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0029196 (rivaloside A)
InChI=1S/C44H68O16/c1-20(46)57-22-17-41(6)25(40(4,5)34(22)53)11-12-43(8)26(41)10-9-21-27-35(54)39(2,3)13-15-44(27,16-14-42(21,43)7)38(55)60-37-33(52)31(50)29(48)24(59-37)19-56-36-32(51)30(49)28(47)23(18-45)58-36/h9,22-34,36-37,45,47-53H,10-19H2,1-8H3/t22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32-,33-,34-,36-,37+,41+,42-,43-,44+/m1/s1
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View in JSmol
Synonyms
ValueSource
2alpha-Acetoxy-3alpha-hydroxy-19-oxo-olean-12-en-28-O ic acid 28-O-beta-glucopyranosyl-(1-->6)-beta-D-glucopyranosideMeSH
Chemical FormulaC44H68O16
Average Mass853.0120 Da
Monoisotopic Mass852.45074 Da
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aR,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-11-(acetyloxy)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aR,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-11-(acetyloxy)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1-oxo-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-4a-carboxylate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C(=O)[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C44H68O16/c1-20(46)57-22-17-41(6)25(40(4,5)34(22)53)11-12-43(8)26(41)10-9-21-27-35(54)39(2,3)13-15-44(27,16-14-42(21,43)7)38(55)60-37-33(52)31(50)29(48)24(59-37)19-56-36-32(51)30(49)28(47)23(18-45)58-36/h9,22-34,36-37,45,47-53H,10-19H2,1-8H3/t22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32-,33-,34-,36-,37+,41+,42-,43-,44+/m1/s1
InChI KeyJFQWKAYZNIEBPI-LYKDZTBVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Galium rivaleJEOL database
    • Rosa, S. D., et al, J. Nat. Prod. 63, 1012 (2000)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.47ALOGPS
logP1.51ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.89ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area259.2 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity209.7 m³·mol⁻¹ChemAxon
Polarizability90.92 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10242651  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21606589  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Rosa, S. D., et al. (2000). Rosa, S. D., et al, J. Nat. Prod. 63, 1012 (2000). J. Nat. Prod..