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Showing NP-Card for Hebevinoside I (NP0021197)

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Record Information
Version2.0
Created at2021-01-06 06:28:55 UTC
Updated at2021-07-15 17:35:42 UTC
NP-MRD IDNP0021197
Secondary Accession NumbersNone
Natural Product Identification
Common NameHebevinoside I
Provided ByNPAtlasNPAtlas Logo
Description Hebevinoside I is found in Hebeloma vinosophyllum and Hebeloma vinosphyllum. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021197 (Hebevinoside I)


  Mrv1652307042107583D          

129134  0  0  0  0            999 V2000
    0.7894   -3.4220   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -2.1638   -2.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9787   -0.6326   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    0.5849   -0.7647 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6412    0.5941   -1.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8018   -0.3896   -1.6750 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3305   -0.2137   -0.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4215   -1.0391   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.3773   -0.0550 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6042    0.1114   -1.0498 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4129   -0.4313    0.1255 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6515    0.1596    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0021197 (Hebevinoside I)

     RDKit          3D

129134  0  0  0  0  0  0  0  0999 V2000
    0.7894   -3.4220   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -2.1638   -2.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.6044   -0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021197 (Hebevinoside I)


  Mrv1652307042107583D          

129134  0  0  0  0            999 V2000
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   -3.0332    4.8766    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    6.1583    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    7.1303   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    6.5908    2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -0.4310    0.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2339   -0.6253   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -1.4717   -0.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1720   -2.7192   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8572   -3.6121   -0.1688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5711   -5.0507   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2168   -5.4052   -0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -5.2748    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -5.6768    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254   -4.8461    1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3510   -3.3242   -0.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9776   -3.3691    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5515   -1.9653   -0.9105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4680   -2.0909   -2.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828   -0.9482   -0.3457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9696   -0.5989    0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -1.0847   -0.6648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9205   -0.1388   -0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6976   -0.4348    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -0.2783   -1.1378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3210   -3.3998   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -4.1518   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.7392   -3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -2.3197   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -2.5403    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    1.4468   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    1.5617   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.2217   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -1.4180   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6549   -0.1138   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    0.8746   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4458    0.7191   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    0.0830   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449    1.1718   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4541   -1.5396    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7444    0.7790    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5106    0.9761    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6195   -1.6205    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3227   -1.8386    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573   -0.8517    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200   -2.0617    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -2.2130    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -2.7894    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.3643    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -0.0159    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    0.4253    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.7787   -3.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    2.0441   -2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    2.3414   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.7420    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    2.8821   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3711    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    3.1348   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    1.0725   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    1.0155   -2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    2.5252   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    1.1170    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    1.0535    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284    3.1081   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936    2.9973   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612    1.6452   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    2.2006    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5487   -3.3823    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -5.6427    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0670   -0.3349   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])C(=C([H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3/t23-,25-,27-,28+,29+,30-,31+,32+,33+,34-,35+,36-,37-,38-,39+,40-,42+,43-,44+/m1/s1

> <INCHI_KEY>
PEVRNEDRRNBORS-LOPOETKESA-N

> <FORMULA>
C44H72O13

> <MOLECULAR_WEIGHT>
809.047

> <EXACT_MASS>
808.497292378

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.01543732441249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.461623776333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.46167510152381

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927843599339184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580626108707

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999998

> <JCHEM_REFRACTIVITY>
210.60910000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021197 (Hebevinoside I)

     RDKit          3D

129134  0  0  0  0  0  0  0  0999 V2000
    0.7894   -3.4220   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -2.1638   -2.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.6044   -0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1767   -1.6295   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.6326   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    0.5849   -0.7647 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6412    0.5941   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018   -0.3896   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021197 (Hebevinoside I)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.789  -3.422  -2.312  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.344  -2.164  -2.125  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.950  -1.604  -0.892  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.177  -1.630  -0.101  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.979  -0.633  -0.031  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.666   0.585  -0.765  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.641   0.594  -1.941  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.802  -0.390  -1.675  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.330  -0.214  -0.246  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.422  -1.039  -0.149  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.647  -0.377  -0.055  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.458  -0.672  -1.151  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.604   0.111  -1.050  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.413  -0.431   0.126  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.652   0.160   0.183  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.637  -0.111   1.384  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.302  -0.741   2.449  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.273  -0.740   1.270  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.401  -0.227   2.252  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.289  -0.622   0.745  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.489  -2.014   1.276  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.096   0.343   1.884  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.257   0.873  -1.135  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.394   1.528  -2.527  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.760   1.954  -0.220  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.666   2.211  -0.085  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.656   1.183  -0.546  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.038   1.411  -1.953  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.867   0.997   0.266  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.992   1.864   0.454  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.846   2.351  -0.699  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.176   2.766   1.598  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.224   3.848   1.911  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.033   4.877   0.858  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.290   6.158   1.058  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.079   7.130  -0.024  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.796   6.591   2.377  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.205  -0.431   0.020  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.234  -0.625  -0.857  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.206  -1.472  -0.364  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.172  -2.719  -1.006  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.857  -3.612  -0.169  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.571  -5.051  -0.452  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.217  -5.405  -0.303  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.569  -5.275   0.917  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.119  -5.677   0.987  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.125  -4.846   1.944  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.351  -3.324  -0.249  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.978  -3.369   0.985  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.551  -1.965  -0.911  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.468  -2.091  -2.278  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.583  -0.948  -0.346  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.970  -0.599   0.960  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.004  -1.085  -0.665  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.921  -0.139  -0.303  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.698  -0.435   1.146  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.325  -0.278  -1.138  0.00  0.00           C+0
HETATM   58  H   UNK     0      -0.321  -3.400  -2.301  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.238  -4.152  -1.619  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.072  -3.739  -3.342  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.271  -2.320  -0.346  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.420  -2.540   0.449  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.055   1.447  -0.126  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.173   1.562  -2.034  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.196   0.222  -2.875  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.541  -1.418  -1.910  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.655  -0.114  -2.328  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.582   0.875  -0.192  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.446   0.719  -0.084  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.240   0.083  -1.957  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.345   1.172  -0.867  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.454  -1.540   0.053  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.744   0.779   0.945  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.511   0.976   1.551  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.620  -1.621   2.144  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.323  -1.839   1.330  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.457  -0.852   3.038  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.420  -2.062   1.857  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.671  -2.213   2.016  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.433  -2.789   0.485  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.427   1.364   1.598  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.617  -0.016   2.806  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.019   0.425   2.157  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.292   0.779  -3.337  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.325   2.044  -2.688  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.610   2.341  -2.635  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.228   1.742   0.790  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.337   2.882  -0.533  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.908   2.371   1.004  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.891   3.135  -0.664  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.050   1.073  -2.234  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.407   1.016  -2.750  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.104   2.525  -2.114  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.336   1.117   1.297  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.816   1.054   0.760  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.228   3.108  -1.235  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.694   2.997  -0.306  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.161   1.645  -1.436  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.403   2.201   2.569  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.182   3.312   1.504  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.744   4.431   2.758  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.286   3.554   2.420  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.677   4.561  -0.096  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.221   8.155   0.391  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.021   7.099  -0.403  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.711   6.958  -0.920  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.093   6.320   3.203  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.814   6.204   2.589  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.874   7.705   2.400  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.478  -0.996   0.941  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.903  -1.730   0.698  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.549  -3.382   0.865  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.116  -5.643   0.336  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.998  -5.404  -1.412  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.831  -6.328   0.147  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.949  -6.232   1.937  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.480  -4.773   1.048  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.823  -4.070  -0.905  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.403  -3.228   1.753  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.573  -1.632  -0.649  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.820  -1.450  -2.668  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.750  -0.023  -0.948  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.820  -0.076   0.896  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.151  -1.279  -1.725  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.895  -2.097  -0.182  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.154  -1.158   1.212  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.520   0.462   1.772  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.441  -1.124   1.641  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.067  -0.335  -2.202  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   57   61                                             
CONECT    4    3    5   62                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7   23   63                                             
CONECT    7    6    8   64   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   20   68                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   18   69                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   70   71                                             
CONECT   14   13   15   16   72                                             
CONECT   15   14   73                                                       
CONECT   16   14   17   18   74                                             
CONECT   17   16   75                                                       
CONECT   18   16   19   11   76                                             
CONECT   19   18   77                                                       
CONECT   20    9   21   22    5                                             
CONECT   21   20   78   79   80                                             
CONECT   22   20   81   82   83                                             
CONECT   23    6   24   25   57                                             
CONECT   24   23   84   85   86                                             
CONECT   25   23   26   87   88                                             
CONECT   26   25   27   89   90                                             
CONECT   27   26   28   29   55                                             
CONECT   28   27   91   92   93                                             
CONECT   29   27   30   38   94                                             
CONECT   30   29   31   32   95                                             
CONECT   31   30   96   97   98                                             
CONECT   32   30   33   99  100                                             
CONECT   33   32   34  101  102                                             
CONECT   34   33   35  103                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35  104  105  106                                             
CONECT   37   35  107  108  109                                             
CONECT   38   29   39   54  110                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   52  111                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   48  112                                             
CONECT   43   42   44  113  114                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45  115  116  117                                             
CONECT   47   45                                                            
CONECT   48   42   49   50  118                                             
CONECT   49   48  119                                                       
CONECT   50   48   51   52  120                                             
CONECT   51   50  121                                                       
CONECT   52   50   53   40  122                                             
CONECT   53   52  123                                                       
CONECT   54   38   55  124  125                                             
CONECT   55   54   56   57   27                                             
CONECT   56   55  126  127  128                                             
CONECT   57   55    3   23  129                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   11                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   37                                                            
CONECT  110   38                                                            
CONECT  111   40                                                            
CONECT  112   42                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   54                                                            
CONECT  126   56                                                            
CONECT  127   56                                                            
CONECT  128   56                                                            
CONECT  129   57                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  268    0
END
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3D PDB for NP0021197 (Hebevinoside I)

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SMILES for NP0021197 (Hebevinoside I)
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])C(=C([H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0021197 (Hebevinoside I)
InChI=1S/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3/t23-,25-,27-,28+,29+,30-,31+,32+,33+,34-,35+,36-,37-,38-,39+,40-,42+,43-,44+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
[(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetic acidGenerator
Chemical FormulaC44H72O13
Average Mass809.0470 Da
Monoisotopic Mass808.49729 Da
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate
Traditional Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
CO[C@H]1C=C2[C@@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)[C@H](C[C@@]3(C)[C@H]12)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3/t23-,25-,27-,28+,29+,30-,31+,32+,33+,34-,35+,36-,37-,38-,39+,40-,42+,43-,44+/m1/s1
InChI KeyPEVRNEDRRNBORS-LOPOETKESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hebeloma vinosophyllumNPAtlas
Hebeloma vinosphyllumFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
ClassificationNot classified
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
logP3.69ALOGPS
logP3.46ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.93ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area193.83 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity210.61 m³·mol⁻¹ChemAxon
Polarizability90.02 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA010746  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10272839  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21637546  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References