NP-MRD: Showing NP-Card for valeriotetrate B (NP0033949)

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Record Information

Version

2.0

Created at

2021-06-20 17:49:18 UTC

Updated at

2021-06-30 00:04:01 UTC

NP-MRD ID

NP0033949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

valeriotetrate B

Provided By

JEOL Database JEOL Logo

Description

valeriotetrate B is found in Valeriana wallichii. valeriotetrate B was first documented in 2008 (Wang, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119493D          

 98 99  0  0  0  0            999 V2000
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   -4.3535   -4.1405    4.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8829   -3.1362    3.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6209   -2.9173    1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -3.4490    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -3.2966   -0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202119493D          

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  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 33 79  1  0  0  0  0
 38 82  1  1  0  0  0
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 42 83  1  0  0  0  0
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 43 85  1  1  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 47 93  1  0  0  0  0
 47 94  1  0  0  0  0
 47 95  1  0  0  0  0
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 48 97  1  0  0  0  0
 48 98  1  0  0  0  0
 45 89  1  0  0  0  0
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 45 91  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])OC(=O)[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C2C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]12[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O14/c1-18(2)11-26(37)46-30(20(5)6)31(40)44-17-34(41)25(45-28(39)14-33(9,10)48-22(8)36)13-24-23(15-42-21(7)35)16-43-32(29(24)34)47-27(38)12-19(3)4/h13,16,18-20,25,29-30,32,41H,11-12,14-15,17H2,1-10H3/t25-,29+,30+,32-,34+/m0/s1

> <INCHI_KEY>
CIZJPULCDUBAOL-LYOOFFQVSA-N

> <FORMULA>
C34H50O14

> <MOLECULAR_WEIGHT>
682.76

> <EXACT_MASS>
682.32005629

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.80809808059033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,6S,7R,7aS)-6-{[3-(acetyloxy)-3-methylbutanoyl]oxy}-4-[(acetyloxy)methyl]-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl (2R)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.154123913999997

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.850642550825107

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.517544769551176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8846256189279282

> <JCHEM_POLAR_SURFACE_AREA>
187.25999999999996

> <JCHEM_REFRACTIVITY>
166.86880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,6S,7R,7aS)-6-{[3-(acetyloxy)-3-methylbutanoyl]oxy}-4-[(acetyloxy)methyl]-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7aH-cyclopenta[c]pyran-7-yl]methyl (2R)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98 99  0  0  0  0  0  0  0  0999 V2000
   -5.5505   -5.0323    4.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535   -4.1405    4.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -3.6394    5.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -3.9722    3.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -3.1362    3.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -2.9173    1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -3.4490    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -3.2966   -0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -2.8212   -0.9856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8687   -2.3636   -2.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -3.3474   -3.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -4.5370   -3.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -2.7282   -4.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -3.7435   -5.7631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9000   -3.1280   -7.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -4.2075   -5.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.6291   -0.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5377   -2.0398    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -1.4815    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.6386    1.2069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0037    0.7221    1.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    1.5823    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    1.2936    1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    2.9490    2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    3.0679    3.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4841    2.7006    4.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    4.5183    3.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    2.1615    3.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0036    2.6122    6.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -1.1065   -0.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4563    0.4743   -1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    1.5795   -2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    2.0594   -2.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    2.1347   -1.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1875    3.4583   -2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    4.4148   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    4.2131   -0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    5.7426   -2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    6.9362   -1.6254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0691    8.1910   -2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    7.1925   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    1.2070   -2.5805 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5193    1.6271   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    1.1874   -4.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283   -6.0121    4.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5790    5.2298    3.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277    1.2813    4.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.0180    4.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    0.9724    6.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -1.7976   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.8041   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -0.4366   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    2.1817   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2142    6.7290   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    8.0418   -3.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    9.0469   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242    8.4497   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    6.3266    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    7.4120   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    8.0460    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.1824   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    1.6198   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    2.6330   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    0.9354   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    2.1775   -4.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    0.8492   -4.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    0.4990   -4.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  6
 18 19  2  0
 35 36  1  0
 19 20  1  0
 36 37  2  0
 20 32  1  0
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 38 46  1  0
 18  6  1  0
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  6  5  1  0
 39 40  1  0
 17  9  1  0
 40 42  1  0
  5  4  1  0
 42 43  1  0
  9  8  1  0
 43 44  1  0
  4  2  1  0
 46 47  1  0
  8  7  1  0
 46 48  1  0
  2  1  1  0
 40 41  2  0
  7  6  2  0
 43 45  1  0
  2  3  2  0
 21 22  1  0
 17 18  1  0
 22 24  1  0
  9 10  1  0
 22 23  2  0
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 24 25  1  0
 20 21  1  0
 25 26  1  0
 14 15  1  0
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 17 65  1  1
 25 27  1  0
 13 14  1  0
 28 29  1  0
 32 34  1  0
 29 30  1  0
 14 16  1  0
 29 31  2  0
 11 10  1  0
 34 35  1  0
 11 12  2  0
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 14 58  1  1
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
  9 55  1  6
  7 54  1  0
 19 66  1  0
 20 67  1  1
  5 52  1  0
  5 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 34 80  1  0
 34 81  1  0
 33 79  1  0
 38 82  1  1
 46 92  1  1
 42 83  1  0
 42 84  1  0
 43 85  1  1
 44 86  1  0
 44 87  1  0
 44 88  1  0
 47 93  1  0
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 48 98  1  0
 45 89  1  0
 45 90  1  0
 45 91  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.551  -5.032   4.829  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.354  -4.141   4.707  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.763  -3.639   5.653  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.029  -3.972   3.397  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.883  -3.136   3.194  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.621  -2.917   1.721  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.367  -3.449   0.733  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.165  -3.297  -0.622  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.848  -2.821  -0.986  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.869  -2.364  -2.347  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.765  -3.347  -3.281  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.609  -4.537  -3.050  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.823  -2.728  -4.660  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.160  -3.744  -5.763  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.900  -3.128  -7.139  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.616  -4.207  -5.670  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.463  -1.629  -0.106  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.538  -2.040   1.340  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.560  -1.482   2.062  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.348  -0.639   1.207  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.004   0.722   1.469  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.035   1.582   1.648  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.218   1.294   1.522  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.537   2.949   2.042  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.242   3.068   3.550  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.484   2.701   4.374  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.189   4.518   3.824  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.863   2.162   3.817  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.375   2.022   5.069  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.475   1.004   5.051  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.004   2.612   6.071  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.015  -1.107  -0.238  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.871  -2.187  -0.608  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.104  -0.018  -1.311  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.456   0.474  -1.316  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.641   1.579  -2.096  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.786   2.059  -2.830  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.060   2.135  -1.910  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.188   3.458  -2.454  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.484   4.415  -1.782  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.821   4.213  -0.774  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.632   5.743  -2.490  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.197   6.936  -1.625  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.069   8.191  -2.491  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.188   7.192  -0.486  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.097   1.207  -2.580  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.519   1.627  -2.197  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.967   1.187  -4.107  0.00  0.00           C+0
HETATM   49  H   UNK     0      -5.328  -6.012   4.399  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.406  -4.575   4.326  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.798  -5.164   5.887  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.010  -3.620   3.650  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.059  -2.166   3.674  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.248  -4.059   0.899  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.138  -3.651  -0.863  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.839  -2.281  -4.847  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.570  -1.925  -4.659  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.513  -4.624  -5.660  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.521  -2.241  -7.302  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.851  -2.831  -7.240  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.121  -3.847  -7.935  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.309  -3.365  -5.774  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.818  -4.695  -4.711  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.842  -4.930  -6.461  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.179  -0.808  -0.259  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.407  -1.597   3.125  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.388  -0.878   1.456  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.358   3.164   1.443  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.299   3.676   1.739  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.370   3.237   4.018  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.683   1.624   4.335  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.359   2.952   5.432  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.374   4.698   4.887  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.123   4.752   3.300  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.579   5.230   3.500  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.228   1.281   4.308  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.060   0.018   4.828  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.956   0.972   6.032  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.761  -1.798  -0.712  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.594   0.804  -1.112  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.098  -0.437  -2.303  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.267   2.182  -0.833  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.013   5.689  -3.394  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.678   5.867  -2.794  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.214   6.729  -1.184  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.330   8.042  -3.285  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.744   9.047  -1.890  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.024   8.450  -2.961  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.264   6.327   0.179  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.189   7.412  -0.872  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.866   8.046   0.120  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.944   0.182  -2.218  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.646   1.620  -1.110  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.755   2.633  -2.561  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.255   0.935  -2.622  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.140   2.178  -4.542  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.973   0.849  -4.416  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.698   0.499  -4.546  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   52   53                                             
CONECT    6   18    5    7                                                  
CONECT    7    8    6   54                                                  
CONECT    8    9    7                                                       
CONECT    9   17    8   10   55                                             
CONECT   10    9   11                                                       
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   56   57                                             
CONECT   14   15   13   16   58                                             
CONECT   15   14   59   60   61                                             
CONECT   16   14   62   63   64                                             
CONECT   17   32    9   18   65                                             
CONECT   18   19    6   17                                                  
CONECT   19   18   20   66                                                  
CONECT   20   19   32   21   67                                             
CONECT   21   22   20                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25   68   69                                             
CONECT   25   24   26   28   27                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   73   74   75                                             
CONECT   28   25   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   76   77   78                                             
CONECT   31   29                                                            
CONECT   32   33   20   17   34                                             
CONECT   33   32   79                                                       
CONECT   34   32   35   80   81                                             
CONECT   35   36   34                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   46   39   82                                             
CONECT   39   38   40                                                       
CONECT   40   39   42   41                                                  
CONECT   41   40                                                            
CONECT   42   40   43   83   84                                             
CONECT   43   42   44   45   85                                             
CONECT   44   43   86   87   88                                             
CONECT   45   43   89   90   91                                             
CONECT   46   38   47   48   92                                             
CONECT   47   46   93   94   95                                             
CONECT   48   46   96   97   98                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55    9                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   38                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   45                                                            
CONECT   91   45                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
CONECT   94   47                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   48                                                            
CONECT   98   48                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  198    0
END

RDKit          3D

98 99  0  0  0  0  0  0  0  0999 V2000
   -5.5505   -5.0323    4.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535   -4.1405    4.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -3.6394    5.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -3.9722    3.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -3.1362    3.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -2.9173    1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -3.4490    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -3.2966   -0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -2.8212   -0.9856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8687   -2.3636   -2.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -3.3474   -3.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -4.5370   -3.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -2.7282   -4.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -3.7435   -5.7631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9000   -3.1280   -7.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -4.2075   -5.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.6291   -0.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5377   -2.0398    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -1.4815    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.6386    1.2069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0037    0.7221    1.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    1.5823    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    1.2936    1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    2.9490    2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    3.0679    3.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4841    2.7006    4.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    4.5183    3.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    2.1615    3.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    2.0224    5.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    1.0041    5.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    2.6122    6.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -1.1065   -0.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8709   -2.1865   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -0.0175   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    0.4743   -1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    1.5795   -2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    2.0594   -2.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    2.1347   -1.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1875    3.4583   -2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    4.4148   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    4.2131   -0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    5.7426   -2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    6.9362   -1.6254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0691    8.1910   -2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    7.1925   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    1.2070   -2.5805 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5193    1.6271   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    1.1874   -4.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283   -6.0121    4.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4061   -4.5754    4.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -5.1642    5.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -3.6205    3.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -2.1655    3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -4.0586    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -3.6507   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -2.2813   -4.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -1.9251   -4.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -4.6235   -5.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -2.2406   -7.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -2.8308   -7.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -3.8471   -7.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -3.3655   -5.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -4.6946   -4.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -4.9301   -6.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -0.8077   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -1.5972    3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.8782    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    3.1636    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    3.6763    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    3.2374    4.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    1.6242    4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    2.9517    5.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    4.6978    4.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    4.7515    3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    5.2298    3.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277    1.2813    4.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.0180    4.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    0.9724    6.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -1.7976   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.8041   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -0.4366   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    2.1817   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    5.6889   -3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    5.8667   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    6.7290   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    8.0418   -3.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    9.0469   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242    8.4497   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    6.3266    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    7.4120   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    8.0460    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.1824   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    1.6198   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    2.6330   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    0.9354   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    2.1775   -4.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    0.8492   -4.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    0.4990   -4.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  6
 18 19  2  0
 35 36  1  0
 19 20  1  0
 36 37  2  0
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  6  5  1  0
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  5  4  1  0
 42 43  1  0
  9  8  1  0
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  8  7  1  0
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  2  1  1  0
 40 41  2  0
  7  6  2  0
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  2  3  2  0
 21 22  1  0
 17 18  1  0
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  9 10  1  0
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 34 35  1  0
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  5 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 34 80  1  0
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 30 77  1  0
 30 78  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₁₄

Average Mass

682.7600 Da

Monoisotopic Mass

682.32006 Da

IUPAC Name

[(1S,6S,7R,7aS)-6-{[3-(acetyloxy)-3-methylbutanoyl]oxy}-4-[(acetyloxy)methyl]-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl (2R)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

Traditional Name

[(1S,6S,7R,7aS)-6-{[3-(acetyloxy)-3-methylbutanoyl]oxy}-4-[(acetyloxy)methyl]-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7aH-cyclopenta[c]pyran-7-yl]methyl (2R)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])OC(=O)[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C2C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]12[H])C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C34H50O14/c1-18(2)11-26(37)46-30(20(5)6)31(40)44-17-34(41)25(45-28(39)14-33(9,10)48-22(8)36)13-24-23(15-42-21(7)35)16-43-32(29(24)34)47-27(38)12-19(3)4/h13,16,18-20,25,29-30,32,41H,11-12,14-15,17H2,1-10H3/t25-,29+,30+,32-,34+/m0/s1

InChI Key

CIZJPULCDUBAOL-LYOOFFQVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Valeriana jatamansi	JEOL database	Wang, R., et al, J. Nat. Prod. 71, 1254 (2008)

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	3.04	ALOGPS
logP	3.15	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	187.26 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	166.87 m³·mol⁻¹	ChemAxon
Polarizability	72.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wang, R., et al. (2008). Wang, R., et al, J. Nat. Prod. 71, 1254 (2008). J. Nat. Prod..

Showing NP-Card for valeriotetrate B (NP0033949)

MOL for NP0033949 (valeriotetrate B)

3D MOL for NP0033949 (valeriotetrate B)

3D SDF for NP0033949 (valeriotetrate B)

3D-SDF for NP0033949 (valeriotetrate B)

PDB for NP0033949 (valeriotetrate B)

3D PDB for NP0033949 (valeriotetrate B)

SMILES for NP0033949 (valeriotetrate B)

INCHI for NP0033949 (valeriotetrate B)

Structure for NP0033949 (valeriotetrate B)

3D Structure for NP0033949 (valeriotetrate B)