NP-MRD: Showing NP-Card for 2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester (NP0139669)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 20:05:06 UTC

Updated at

2022-06-29 20:05:06 UTC

NP-MRD ID

NP0139669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester

Description

Based on a literature review very few articles have been published on 125906-48-1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222052D          

 33 35  0  0  1  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 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
  2 33  1  0  0  0  0
M  END

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
    5.0577    0.6611   -2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    0.7838   -1.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793    1.8989   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    2.7897   -0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    2.0796   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    1.1809   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -0.1320   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -1.1748   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -2.4651   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -2.2793   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -3.4216   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -3.0475   -1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    1.4515    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    0.5545   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -0.5208    0.8364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5051   -1.6945    0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -2.1255   -0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9011   -1.2108   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -1.6268   -2.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -2.3343    0.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0810   -3.6740    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.6367    1.6632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9335   -1.4012    2.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -0.3299    1.4613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7331    0.1878    2.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320    2.6571    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    3.0220    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034    4.2230    1.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    5.1346    2.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    4.7994    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    3.5709    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    3.3057    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    4.1841    0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.2255   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -0.0609   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    1.6299   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -0.5004   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    0.0508   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -0.8650    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -1.4645    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.5771   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -2.0073   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -3.3042   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -3.4214    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -4.4262   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592   -3.0213    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -3.3853   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -0.5407    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -3.1179   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -1.2126   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -0.1802   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -1.0598   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842   -1.8676   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -4.0289   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -2.3246    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -1.0991    3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    0.3378    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    0.2903    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    2.3883    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    4.5272    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    6.0680    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    5.4740    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    5.0631    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5 32  2  0
 32 33  1  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
 29 28  2  0
 28 27  1  0
 27 26  2  0
 26 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6  5  1  0
 26 31  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 33 63  1  0
 30 62  1  0
 29 61  1  0
 28 60  1  0
 27 59  1  0
 15 48  1  1
 17 49  1  6
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  6
 21 54  1  0
 22 55  1  1
 23 56  1  0
 24 57  1  6
 25 58  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
M  END


  Mrv1652306292222052D          

 33 35  0  0  1  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 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
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(O)C2=CC=CC=C2C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1CCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O10/c1-23(2,30)9-8-13-15(21(29)31-3)16(25)11-6-4-5-7-12(11)20(13)33-22-19(28)18(27)17(26)14(10-24)32-22/h4-7,14,17-19,22,24-28,30H,8-10H2,1-3H3/t14-,17-,18+,19-,22+/m1/s1

> <INCHI_KEY>
FREIIVNWXUSIHZ-PTSOYHJLSA-N

> <FORMULA>
C23H30O10

> <MOLECULAR_WEIGHT>
466.483

> <EXACT_MASS>
466.183897166

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.329134490923344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-hydroxy-3-(3-hydroxy-3-methylbutyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxylate

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.4040325956666653

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201354444875275

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.79495392966229

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630420789580162

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
115.86859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-hydroxy-3-(3-hydroxy-3-methylbutyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxylate

> <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      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.564   3.644   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   33                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14    6   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   14                                                            
CONECT   21    7   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                                                            
CONECT   33    2                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₁₀

Average Mass

466.4830 Da

Monoisotopic Mass

466.18390 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O)C2=CC=CC=C2C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1CCC(C)(C)O

InChI Identifier

InChI=1S/C23H30O10/c1-23(2,30)9-8-13-15(21(29)31-3)16(25)11-6-4-5-7-12(11)20(13)33-22-19(28)18(27)17(26)14(10-24)32-22/h4-7,14,17-19,22,24-28,30H,8-10H2,1-3H3/t14-,17-,18+,19-,22+/m1/s1

InChI Key

FREIIVNWXUSIHZ-PTSOYHJLSA-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

Not Available

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

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

114935457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14539973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester (NP0139669)

MOL for NP0139669 (2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester)

3D MOL for NP0139669 (2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester)

3D SDF for NP0139669 (2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester)

3D-SDF for NP0139669 (2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester)

PDB for NP0139669 (2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester)

3D PDB for NP0139669 (2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester)

SMILES for NP0139669 (2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester)

INCHI for NP0139669 (2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester)

Structure for NP0139669 (2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester)

3D Structure for NP0139669 (2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester)