NP-MRD: Showing NP-Card for Valerosidate (NP0139592)

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Record Information

Version

2.0

Created at

2022-06-29 20:01:26 UTC

Updated at

2022-06-29 20:01:26 UTC

NP-MRD ID

NP0139592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Valerosidate

Description

Valerosidate, also known as valerosidic acid, belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Valerosidate is found in Patrinia gibbosa and Valeriana jatamansi. Based on a literature review very few articles have been published on Valerosidate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222012D          

 32 34  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6144   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.5818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4584   -1.6680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2784   -0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -0.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 12 16  1  1  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 24 31  1  1  0  0  0
 23 32  1  6  0  0  0
M  END

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
    7.8414    0.4681    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    0.7341   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.8323    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -0.5274   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.4143   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -0.5951   -2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.0987   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    0.0458   -0.6432 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5741    1.4022   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    1.6424   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.7025   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    0.9711   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    0.7886   -1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    1.5271   -0.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1424    0.6664    0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    0.5621    1.5703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1273   -0.7288    2.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399   -0.9118    3.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505    0.4197    0.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5791   -0.0020    1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    1.8011    0.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4962    1.6802   -1.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    2.4477   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1686    3.5595    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -0.6326   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2179   -1.7340   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -2.8933   -0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7902   -3.3340   -0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -2.2707   -0.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1862   -2.7954    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -2.4825   -0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.8051   -0.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2565   -0.5139    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    1.2922    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    0.3812    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    0.9904   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075    2.4928    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    1.3943    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    2.3990   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -1.3430   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -0.8005    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -0.1859   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    2.6290   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    0.2208   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    1.9619   -2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.1882   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    1.4189    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119   -1.5835    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   -0.6297    3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -0.3682    4.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -0.2691   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4182    0.3388    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    2.3888    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    2.6062   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366    2.8448   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714    3.4503    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -0.9478   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -1.9853   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -1.5545   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -3.6941   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -3.4993   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -2.0359    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -3.0478    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -3.6865    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -3.4403   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -0.4373    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  6
 29 32  1  0
 32  8  1  0
 23 14  1  0
 32 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  6
 10 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  1
 16 47  1  1
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  6
 24 56  1  0
 25 57  1  1
 26 58  1  0
 26 59  1  0
 27 60  1  6
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  1
M  END


  Mrv1652306292222012D          

 32 34  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6144   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.5818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4584   -1.6680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2784   -0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -0.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 12 16  1  1  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 24 31  1  1  0  0  0
 23 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0139592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
LANCLZFYVLANQS-RHMPUOGUSA-N

> <FORMULA>
C21H34O11

> <MOLECULAR_WEIGHT>
462.492

> <EXACT_MASS>
462.210111915

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.37185834538006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-1.7138082046666678

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.042129252134309

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.188256169045815

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523452752

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
106.85809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.480  -4.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.854  -2.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.322  -3.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.986  -1.611   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.863  -2.622   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.624  -1.619   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    9   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   10   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18    8                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   23                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
Valerosidic acid	Generator

Chemical Formula

C₂₁H₃₄O₁₁

Average Mass

462.4920 Da

Monoisotopic Mass

462.21011 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]12

InChI Identifier

InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1

InChI Key

LANCLZFYVLANQS-RHMPUOGUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Patrinia gibbosa	LOTUS Database	35616633
Valeriana jatamansi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

terpene glycoside (CHEBI:80904 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8632465

KEGG Compound ID

C17068

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10457051

PDB ID

Not Available

ChEBI ID

80904

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Valerosidate (NP0139592)

MOL for NP0139592 (Valerosidate)

3D MOL for NP0139592 (Valerosidate)

3D SDF for NP0139592 (Valerosidate)

3D-SDF for NP0139592 (Valerosidate)

PDB for NP0139592 (Valerosidate)

3D PDB for NP0139592 (Valerosidate)

SMILES for NP0139592 (Valerosidate)

INCHI for NP0139592 (Valerosidate)

Structure for NP0139592 (Valerosidate)

3D Structure for NP0139592 (Valerosidate)