NP-MRD: Showing NP-Card for lavaudioside B (NP0036098)

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Record Information

Version

2.0

Created at

2021-06-20 19:21:44 UTC

Updated at

2021-06-30 00:07:34 UTC

NP-MRD ID

NP0036098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lavaudioside B

Provided By

JEOL Database JEOL Logo

Description

Lavaudioside B belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. lavaudioside B is found in Veronica lavaudiana. lavaudioside B was first documented in 2011 (Taskova, R. M., et al.). Based on a literature review very few articles have been published on Lavaudioside B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121213D          

 89 92  0  0  0  0            999 V2000
   -2.6894   -1.4205   -3.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -1.6412   -2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.6284   -1.2981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8792   -1.4985   -0.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9670   -2.5750   -0.1637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9426   -2.9468   -1.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8752   -3.8632   -1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -5.1639   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -5.6004   -1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -6.0495   -1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -5.6247   -2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -6.5180   -2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -6.0688   -2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -6.8691   -2.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -8.1135   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -8.8957   -3.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -8.5661   -3.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -9.8007   -4.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -7.7761   -3.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -0.7155    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -1.4035    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -2.5395    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -0.6132    3.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -1.2311    4.7863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3928   -0.2447    5.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9168   -0.8125    7.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.1285    5.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8908    1.9100    6.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.0414    5.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4277    0.2287    6.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    2.4057    5.3761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5330    2.9795    6.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    3.4137    4.4043 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7193    4.5825    4.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    0.5707    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    1.2839    0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    0.5149   -1.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0984    1.3863   -2.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    2.2683   -2.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4271    1.5371   -2.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829    2.3866   -2.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8419    1.5198   -2.5302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0322    2.2760   -2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    3.4023   -3.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6106    4.2838   -3.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    4.2162   -3.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0582    5.0827   -4.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    3.2892   -3.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8182    4.0850   -3.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -2.1932   -4.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -0.4655   -4.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.2082   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -1.9749   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -3.4289    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -2.1731    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -3.3308   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -7.0953   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -4.5671   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -5.0928   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -6.5235   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332   -9.7063   -3.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -9.9796   -4.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -8.1255   -3.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.1235    4.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -1.5555    4.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -0.0630    6.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -0.8650    7.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.6626    4.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    1.2532    7.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.5358    4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    0.8625    7.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    2.2492    5.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    2.9834    7.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.7362    4.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    3.0015    3.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    4.7851    5.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    1.2153    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    0.1018   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    2.7848   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6534    2.9220   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8829    1.0406   -3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287    0.7142   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9247    3.1124   -2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690    2.8819   -4.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    5.0030   -4.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622    4.8793   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    5.4437   -4.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    2.7730   -4.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    3.4465   -2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  4  3  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 27  1  0  0  0  0
 31 33  1  0  0  0  0
  4 20  1  0  0  0  0
  3 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35 20  2  0  0  0  0
 24 23  1  0  0  0  0
 20 21  1  0  0  0  0
 33 34  1  0  0  0  0
  2  1  2  3  0  0  0
  6  7  1  0  0  0  0
 37 38  1  0  0  0  0
 21 23  1  0  0  0  0
 39 48  1  0  0  0  0
 21 22  2  0  0  0  0
 48 46  1  0  0  0  0
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 14 15  2  0  0  0  0
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 48 49  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 42 43  1  0  0  0  0
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 41 42  1  0  0  0  0
 39 38  1  0  0  0  0
 24 64  1  0  0  0  0
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 29 70  1  6  0  0  0
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 26 67  1  0  0  0  0
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 37 78  1  1  0  0  0
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  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 14 60  1  0  0  0  0
 19 63  1  0  0  0  0
 13 59  1  0  0  0  0
 11 58  1  0  0  0  0
 16 61  1  0  0  0  0
 18 62  1  0  0  0  0
 10 57  1  0  0  0  0
M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
   -2.6894   -1.4205   -3.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -1.6412   -2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.6284   -1.2981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8792   -1.4985   -0.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9670   -2.5750   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -2.9468   -1.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8752   -3.8632   -1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -5.1639   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -5.6004   -1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -6.0495   -1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -5.6247   -2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -6.5180   -2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -6.0688   -2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -6.8691   -2.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -8.1135   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -8.8957   -3.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -8.5661   -3.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -9.8007   -4.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -7.7761   -3.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -0.7155    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -1.4035    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -2.5395    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -0.6132    3.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -1.2311    4.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.2447    5.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9168   -0.8125    7.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.1285    5.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8908    1.9100    6.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.0414    5.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4277    0.2287    6.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8419    1.5198   -2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0322    2.2760   -2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6106    4.2838   -3.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    4.2162   -3.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0582    5.0827   -4.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    3.2892   -3.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8182    4.0850   -3.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -2.1932   -4.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -0.4655   -4.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.2082   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -1.9749   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -3.4289    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -2.1731    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -3.3308   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -7.0953   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121213D          

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M  END
> <DATABASE_ID>
NP0036098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])C(=C([H])[H])[C@]3([H])[C@@]([H])(C(=C([H])O[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(=O)OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O[H])C2([H])[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O18/c1-12-20(47-22(38)5-3-13-2-4-16(34)17(35)6-13)7-14-15(29(44)45-11-19(37)25(40)24(39)18(36)8-32)10-46-30(23(12)14)49-31-28(43)27(42)26(41)21(9-33)48-31/h2-6,10,14,18-21,23-28,30-37,39-43H,1,7-9,11H2/b5-3+/t14-,18-,19-,20+,21-,23-,24-,25-,26-,27+,28-,30+,31+/m1/s1

> <INCHI_KEY>
ALYRUMIBNDNRKD-AWVBIBDPSA-N

> <FORMULA>
C31H40O18

> <MOLECULAR_WEIGHT>
700.643

> <EXACT_MASS>
700.221464448

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.01925218035277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl (1S,4aS,6S,7aS)-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-7-methylidene-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-2.891519250666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.968152168658765

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20801067946029

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5329964134931293

> <JCHEM_POLAR_SURFACE_AREA>
302.82

> <JCHEM_REFRACTIVITY>
160.84670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl (1S,4aS,6S,7aS)-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-7-methylidene-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
   -2.6894   -1.4205   -3.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -1.6412   -2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.6284   -1.2981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8792   -1.4985   -0.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9670   -2.5750   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -2.9468   -1.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8752   -3.8632   -1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -5.1639   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -5.6004   -1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -6.0495   -1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -5.6247   -2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -6.5180   -2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -6.0688   -2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -6.8691   -2.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -8.1135   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -8.8957   -3.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -8.5661   -3.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -9.8007   -4.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -7.7761   -3.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -0.7155    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -1.4035    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -2.5395    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -0.6132    3.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -1.2311    4.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.2447    5.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9168   -0.8125    7.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.1285    5.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8908    1.9100    6.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.0414    5.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4277    0.2287    6.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    2.4057    5.3761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5330    2.9795    6.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    3.4137    4.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    4.5825    4.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    0.5707    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    1.2839    0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    0.5149   -1.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0984    1.3863   -2.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    2.2683   -2.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4271    1.5371   -2.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829    2.3866   -2.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8419    1.5198   -2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0322    2.2760   -2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    3.4023   -3.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6106    4.2838   -3.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    4.2162   -3.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0582    5.0827   -4.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    3.2892   -3.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8182    4.0850   -3.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -2.1932   -4.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -0.4655   -4.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.2082   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -1.9749   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -3.4289    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -2.1731    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -3.3308   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -7.0953   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -4.5671   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -5.0928   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -6.5235   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332   -9.7063   -3.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -9.9796   -4.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -8.1255   -3.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.1235    4.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -1.5555    4.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -0.0630    6.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -0.8650    7.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.6626    4.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    1.2532    7.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.5358    4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    0.8625    7.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    2.2492    5.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    2.9834    7.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.7362    4.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    3.0015    3.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    4.7851    5.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    1.2153    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    0.1018   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    2.7848   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6534    2.9220   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8829    1.0406   -3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287    0.7142   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9247    3.1124   -2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690    2.8819   -4.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    5.0030   -4.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622    4.8793   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    5.4437   -4.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    2.7730   -4.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    3.4465   -2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 25 26  1  0
 27 29  1  0
 27 28  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  3  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 25 27  1  0
 31 33  1  0
  4 20  1  0
  3 37  1  0
 37 36  1  0
 36 35  1  0
 35 20  2  0
 24 23  1  0
 20 21  1  0
 33 34  1  0
  2  1  2  3
  6  7  1  0
 37 38  1  0
 21 23  1  0
 39 48  1  0
 21 22  2  0
 48 46  1  0
 46 44  1  0
 14 15  2  0
 44 41  1  0
 15 17  1  0
 41 40  1  0
 17 19  2  0
 40 39  1  0
 19 12  1  0
 12 13  2  0
 13 14  1  0
 44 45  1  0
 12 11  1  0
 46 47  1  0
 15 16  1  0
 48 49  1  0
 17 18  1  0
 24 25  1  0
  8 10  1  0
 10 11  2  0
 42 43  1  0
  8  9  2  0
  7  8  1  0
 41 42  1  0
 39 38  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  1
 27 68  1  6
 29 70  1  6
 31 72  1  6
 26 67  1  0
 28 69  1  0
 30 71  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 39 79  1  1
 44 84  1  6
 45 85  1  0
 46 86  1  1
 47 87  1  0
 48 88  1  6
 49 89  1  0
 42 81  1  0
 42 82  1  0
 41 80  1  1
 43 83  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  6
  4 53  1  6
  3 52  1  6
 37 78  1  1
 35 77  1  0
  1 50  1  0
  1 51  1  0
 14 60  1  0
 19 63  1  0
 13 59  1  0
 11 58  1  0
 16 61  1  0
 18 62  1  0
 10 57  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      -2.689  -1.421  -3.637  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.588  -1.641  -2.318  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.089  -0.628  -1.298  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.879  -1.498  -0.046  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.967  -2.575  -0.164  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.943  -2.947  -1.646  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.875  -3.863  -1.911  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.172  -5.164  -1.686  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.242  -5.600  -1.289  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.026  -6.050  -1.977  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.159  -5.625  -2.443  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.293  -6.518  -2.717  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.590  -6.069  -2.415  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.704  -6.869  -2.682  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.518  -8.114  -3.262  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.605  -8.896  -3.525  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.241  -8.566  -3.581  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.133  -9.801  -4.161  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.126  -7.776  -3.317  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.945  -0.716   1.231  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.482  -1.403   2.465  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.035  -2.539   2.466  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.621  -0.613   3.560  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.210  -1.231   4.786  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.393  -0.245   5.942  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.917  -0.813   7.171  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.715   1.129   5.723  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.891   1.910   6.925  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.797   1.041   5.411  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.428   0.229   6.424  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.517   2.406   5.376  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.533   2.979   6.699  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.903   3.414   4.404  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.719   4.582   4.354  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.321   0.571   1.233  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.733   1.284   0.142  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.091   0.515  -1.018  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.098   1.386  -2.156  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.223   2.268  -2.146  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.427   1.537  -2.378  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.583   2.387  -2.392  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.842   1.520  -2.530  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.032   2.276  -2.337  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.482   3.402  -3.543  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.611   4.284  -3.558  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.197   4.216  -3.392  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.058   5.083  -4.529  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.989   3.289  -3.276  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.818   4.085  -3.038  0.00  0.00           O+0
HETATM   50  H   UNK     0      -3.045  -2.193  -4.312  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.414  -0.466  -4.074  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.127  -0.208  -1.619  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.891  -1.975  -0.123  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.753  -3.429   0.487  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.950  -2.173   0.113  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.908  -3.331  -1.996  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.221  -7.095  -1.766  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.343  -4.567  -2.620  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.745  -5.093  -1.959  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.705  -6.524  -2.441  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.233  -9.706  -3.926  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.191  -9.980  -4.325  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.134  -8.126  -3.587  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.819  -2.123   4.976  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.164  -1.556   4.718  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.465  -0.063   6.088  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.063  -0.865   7.091  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.226   1.663   4.915  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.002   1.253   7.648  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.946   0.536   4.451  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.813   0.863   7.068  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.573   2.249   5.125  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.598   2.983   7.008  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.091   3.736   4.730  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.833   3.002   3.394  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.959   4.785   5.280  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.313   1.215   2.104  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.096   0.102  -0.859  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.269   2.785  -1.178  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.653   2.922  -1.435  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.883   1.041  -3.515  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.829   0.714  -1.788  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.925   3.112  -2.840  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.469   2.882  -4.509  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.360   5.003  -4.177  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.262   4.879  -2.521  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.150   5.444  -4.466  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.823   2.773  -4.230  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.104   3.446  -2.838  0.00  0.00           H+0
CONECT    1    2   50   51                                                  
CONECT    2    3    6    1                                                  
CONECT    3    2    4   37   52                                             
CONECT    4    5    3   20   53                                             
CONECT    5    4    6   54   55                                             
CONECT    6    5    2    7   56                                             
CONECT    7    6    8                                                       
CONECT    8   10    9    7                                                  
CONECT    9    8                                                            
CONECT   10    8   11   57                                                  
CONECT   11   12   10   58                                                  
CONECT   12   19   13   11                                                  
CONECT   13   12   14   59                                                  
CONECT   14   15   13   60                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   61                                                       
CONECT   17   15   19   18                                                  
CONECT   18   17   62                                                       
CONECT   19   17   12   63                                                  
CONECT   20    4   35   21                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   23   25   64   65                                             
CONECT   25   26   27   24   66                                             
CONECT   26   25   67                                                       
CONECT   27   29   28   25   68                                             
CONECT   28   27   69                                                       
CONECT   29   27   30   31   70                                             
CONECT   30   29   71                                                       
CONECT   31   29   32   33   72                                             
CONECT   32   31   73                                                       
CONECT   33   31   34   74   75                                             
CONECT   34   33   76                                                       
CONECT   35   36   20   77                                                  
CONECT   36   37   35                                                       
CONECT   37    3   36   38   78                                             
CONECT   38   37   39                                                       
CONECT   39   48   40   38   79                                             
CONECT   40   41   39                                                       
CONECT   41   44   40   42   80                                             
CONECT   42   43   41   81   82                                             
CONECT   43   42   83                                                       
CONECT   44   46   41   45   84                                             
CONECT   45   44   85                                                       
CONECT   46   48   44   47   86                                             
CONECT   47   46   87                                                       
CONECT   48   39   46   49   88                                             
CONECT   49   48   89                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
CONECT   85   45                                                            
CONECT   86   46                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
CONECT   89   49                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  184    0
END

RDKit          3D

89 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₈

Average Mass

700.6430 Da

Monoisotopic Mass

700.22146 Da

IUPAC Name

(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl (1S,4aS,6S,7aS)-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-7-methylidene-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])C(=C([H])[H])[C@]3([H])[C@@]([H])(C(=C([H])O[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(=O)OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O[H])C2([H])[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C31H40O18/c1-12-20(47-22(38)5-3-13-2-4-16(34)17(35)6-13)7-14-15(29(44)45-11-19(37)25(40)24(39)18(36)8-32)10-46-30(23(12)14)49-31-28(43)27(42)26(41)21(9-33)48-31/h2-6,10,14,18-21,23-28,30-37,39-43H,1,7-9,11H2/b5-3+/t14-,18-,19-,20+,21-,23-,24-,25-,26-,27+,28-,30+,31+/m1/s1

InChI Key

ALYRUMIBNDNRKD-AWVBIBDPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Veronica lavaudiana	JEOL database	Taskova, R. M., et al, J. Nat. Prod. 74, 1477 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Acetal
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

O-acyl carbohydrate (CHEBI:69794 )

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	-0.74	ALOGPS
logP	-2.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	302.82 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	160.85 m³·mol⁻¹	ChemAxon
Polarizability	69.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35518314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70698164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taskova, R. M., et al. (2011). Taskova, R. M., et al, J. Nat. Prod. 74, 1477 (2011). J. Nat. Prod..

Showing NP-Card for lavaudioside B (NP0036098)

MOL for NP0036098 (lavaudioside B)

3D MOL for NP0036098 (lavaudioside B)

3D SDF for NP0036098 (lavaudioside B)

3D-SDF for NP0036098 (lavaudioside B)

PDB for NP0036098 (lavaudioside B)

3D PDB for NP0036098 (lavaudioside B)

SMILES for NP0036098 (lavaudioside B)

INCHI for NP0036098 (lavaudioside B)

Structure for NP0036098 (lavaudioside B)

3D Structure for NP0036098 (lavaudioside B)