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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:31:59 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036397

Secondary Accession Numbers

HMDB36397

Metabolite Identification

Common Name

Labadoside

Description

Labadoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Labadoside has been detected, but not quantified in, herbs and spices. This could make labadoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Labadoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241210282D          

 54 59  0  0  0  0            999 V2000
   -1.7703    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7994    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -2.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -2.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    3.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0286   -3.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3708    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    4.8446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0837    5.2575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3159   -4.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3159   -4.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    5.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    4.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    6.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147    5.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4598   -3.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -5.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -6.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -5.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    2.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -2.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 53  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 31 33  1  0  0  0  0
 31 37  1  0  0  0  0
 31 52  1  1  0  0  0
 32 38  1  0  0  0  0
 32 42  1  0  0  0  0
 32 53  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  1  0  0  0
 35 36  1  0  0  0  0
 35 45  1  6  0  0  0
 36 37  1  0  0  0  0
 36 46  1  1  0  0  0
 37 47  1  6  0  0  0
 38 39  1  0  0  0  0
 38 48  1  1  0  0  0
 39 40  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 50  1  1  0  0  0
 41 42  1  0  0  0  0
 41 51  1  6  0  0  0
 43 44  1  0  0  0  0
 51 54  1  0  0  0  0
M  END

HMDB0036397
     RDKit          3D
Labadoside
 96101  0  0  0  0  0  0  0  0999 V2000
   -3.9352   -4.8211   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -4.1384   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -4.9416   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -2.7264   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -2.3383   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -3.3168   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.0144   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -0.5884   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -0.2531   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -0.3321   -3.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    0.1478   -2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.4974   -4.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    0.9191   -4.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    0.4485   -5.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    0.2180   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.6141   -1.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.1094   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.0415    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    0.3553    0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.5134    1.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6351    1.8264    1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310    2.1238    2.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9883    3.5942    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844    4.0152    2.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381    1.2720    1.7555 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8461    1.5285    2.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4057   -0.1888    1.8871 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4464   -1.0317    1.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -0.3987    0.8913 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8769   -1.7149    0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -0.3791    1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -0.7738    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.8417    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -0.5063   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -0.0779   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    1.2613   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    2.2025   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    1.8440   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2121   -1.2586    3.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1124    2.9245    1.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2711    1.9595    3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1244    1.4909    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7004    1.6736    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 16 67  1  0
 20 68  1  1
 22 69  1  1
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  6
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 27 75  1  1
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 29 77  1  6
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 33 81  1  0
 36 82  1  0
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 41 85  1  1
 43 86  1  1
 44 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  6
 47 91  1  0
 48 92  1  1
 49 93  1  0
 50 94  1  6
 51 95  1  0
 54 96  1  0
M  END


  Mrv0541 02241210282D          

 54 59  0  0  0  0            999 V2000
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    1.0837    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3708    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7994   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -2.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    3.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0286   -3.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3708    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3159   -4.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0562    4.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3985   -5.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    2.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -2.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -4.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 53  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 31 33  1  0  0  0  0
 31 37  1  0  0  0  0
 31 52  1  1  0  0  0
 32 38  1  0  0  0  0
 32 42  1  0  0  0  0
 32 53  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  1  0  0  0
 35 36  1  0  0  0  0
 35 45  1  6  0  0  0
 36 37  1  0  0  0  0
 36 46  1  1  0  0  0
 37 47  1  6  0  0  0
 38 39  1  0  0  0  0
 38 48  1  1  0  0  0
 39 40  1  0  0  0  0
 39 49  1  6  0  0  0
 40 41  1  0  0  0  0
 40 50  1  1  0  0  0
 41 42  1  0  0  0  0
 41 51  1  6  0  0  0
 43 44  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036397

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CC=C2C(=C1C)C1=C(C)C(C(C)=O)=C(O)C2=C1C=CC=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1

> <INCHI_KEY>
IPWCRHGLKMYWOK-MRAPYLISSA-N

> <FORMULA>
C38H42O16

> <MOLECULAR_WEIGHT>
754.7305

> <EXACT_MASS>
754.247285296

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
76.52579485315424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(3-acetyl-4-hydroxy-2-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-1-yl)-1-hydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl]ethan-1-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.2911650340000014

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.783468922072377

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.10526573352132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64839535021713

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
187.19500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(3-acetyl-4-hydroxy-2-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-1-yl)-1-hydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036397
     RDKit          3D
Labadoside
 96101  0  0  0  0  0  0  0  0999 V2000
   -3.9352   -4.8211   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -4.1384   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -4.9416   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0470   -2.3383   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -3.3168   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.0144   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1103   -0.2531   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -0.3321   -3.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    0.1478   -2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.4974   -4.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    0.9191   -4.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    0.4485   -5.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    0.2180   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.6141   -1.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.1094   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.0415    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    0.3553    0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.5134    1.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6351    1.8264    1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9883    3.5942    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844    4.0152    2.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381    1.2720    1.7555 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9096    0.5328   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835    0.1256    0.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3020    0.8866    0.5741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7634    0.6530    1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0917    0.7614    2.0846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7724   -0.6006    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2121   -1.2586    3.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859    1.6484    1.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1124    2.9245    1.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4555    1.7506   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    0.7163   -0.4728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7919    1.0279   -1.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6136   -2.0192   -0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097   -4.6770    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1663   -3.8540   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0031    0.6625   -4.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.5935   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -1.0503   -4.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    1.8522   -3.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    0.1443   -4.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    1.0519   -5.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    0.7236   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    0.3305    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    1.9595    3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2658    3.7206    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070    4.2429    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457    3.9330    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244    1.4909    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7004    1.6736    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807   -0.3337    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -1.9147    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -0.0191   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845   -1.9690   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453   -0.3205    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -1.0318    3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -1.1557    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    1.4950   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021    3.2413   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308    2.6101    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    1.9584    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844    1.2319    3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6746   -1.2600    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8187   -0.3594    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7668   -2.0966    3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9218    1.1979    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9017    3.2905    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8670    2.7631   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0700    1.4443   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626   -0.2964   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3201    0.2512   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -2.7198    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
  7 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 39 52  1  0
 52 53  2  0
 53 54  1  0
 53  4  1  0
 34  8  1  0
 52 35  1  0
 34 17  1  0
 50 41  1  0
 29 20  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  6 58  1  0
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  6 60  1  0
 10 61  1  0
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 13 64  1  0
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 20 68  1  1
 22 69  1  1
 23 70  1  0
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 24 72  1  0
 25 73  1  6
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 27 75  1  1
 28 76  1  0
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 31 79  1  0
 32 80  1  0
 33 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  0
 41 85  1  1
 43 86  1  1
 44 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  6
 47 91  1  0
 48 92  1  1
 49 93  1  0
 50 94  1  6
 51 95  1  0
 54 96  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.305   3.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.305   1.858   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.972   1.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.641   1.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.641   3.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.972   4.168   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.692   1.088   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.023   1.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.023   3.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.692   4.168   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.692  -0.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.641  -1.226   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.641  -2.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.692  -3.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.023  -2.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.023  -1.226   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.972  -0.454   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.305  -1.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.305  -2.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.972  -3.541   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.692   5.709   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.359   4.168   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.359   1.088   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.359  -0.454   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.692  -5.082   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.359  -3.541   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.694   3.400   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.359   5.709   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.694  -2.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.359  -5.082   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.023   6.737   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.920  -6.726   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.692   7.505   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.692   9.043   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.023   9.814   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.356   9.043   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.356   7.505   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.253  -7.500   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.253  -9.043   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.920  -9.814   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.590  -9.043   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.590  -7.500   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.641   9.814   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.972   9.043   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.023  11.355   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.694   9.814   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.694   6.737   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.592  -6.726   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.592  -9.814   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.920 -11.355   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.744  -9.814   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.023   5.195   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.972  -5.082   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.080  -9.043   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   52                                                  
CONECT    7    4    8   11                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   22                                                  
CONECT   10    5    9   21                                                  
CONECT   11    7   12   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   26                                                  
CONECT   16   11   15   24                                                  
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   13   19   53                                                  
CONECT   21   10                                                            
CONECT   22    9   27   28                                                  
CONECT   23    8                                                            
CONECT   24   16                                                            
CONECT   25   14                                                            
CONECT   26   15   29   30                                                  
CONECT   27   22                                                            
CONECT   28   22                                                            
CONECT   29   26                                                            
CONECT   30   26                                                            
CONECT   31   33   37   52                                                  
CONECT   32   38   42   53                                                  
CONECT   33   31   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   45                                                  
CONECT   36   35   37   46                                                  
CONECT   37   31   36   47                                                  
CONECT   38   32   39   48                                                  
CONECT   39   38   40   49                                                  
CONECT   40   39   41   50                                                  
CONECT   41   40   42   51                                                  
CONECT   42   32   41                                                       
CONECT   43   34   44                                                       
CONECT   44   43                                                            
CONECT   45   35                                                            
CONECT   46   36                                                            
CONECT   47   37                                                            
CONECT   48   38                                                            
CONECT   49   39                                                            
CONECT   50   40                                                            
CONECT   51   41   54                                                       
CONECT   52    6   31                                                       
CONECT   53   20   32                                                       
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0036397
HETATM    1  C1  UNL     1      -3.935  -4.821  -0.443  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.658  -4.138  -0.699  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.696  -4.942  -0.995  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.371  -2.726  -0.656  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.047  -2.338  -0.945  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.015  -3.317  -1.281  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.678  -1.014  -0.928  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.684  -0.588  -1.223  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.110  -0.253  -2.489  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.126  -0.332  -3.620  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.385   0.148  -2.764  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.841   0.497  -4.098  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.227   0.919  -4.367  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.041   0.448  -5.098  1.00  0.00           O  
HETATM   15  C13 UNL     1       3.302   0.218  -1.693  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.547   0.614  -1.976  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.929  -0.109  -0.388  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.807  -0.042   0.674  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.101   0.355   0.461  1.00  0.00           O  
HETATM   20  C16 UNL     1       6.136   0.513   1.362  1.00  0.00           C  
HETATM   21  O5  UNL     1       6.635   1.826   1.173  1.00  0.00           O  
HETATM   22  C17 UNL     1       7.631   2.124   2.079  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.988   3.594   1.855  1.00  0.00           C  
HETATM   24  O6  UNL     1       8.984   4.015   2.713  1.00  0.00           O  
HETATM   25  C19 UNL     1       8.838   1.272   1.756  1.00  0.00           C  
HETATM   26  O7  UNL     1       9.846   1.529   2.653  1.00  0.00           O  
HETATM   27  C20 UNL     1       8.406  -0.189   1.887  1.00  0.00           C  
HETATM   28  O8  UNL     1       9.446  -1.032   1.575  1.00  0.00           O  
HETATM   29  C21 UNL     1       7.283  -0.399   0.891  1.00  0.00           C  
HETATM   30  O9  UNL     1       6.877  -1.715   0.823  1.00  0.00           O  
HETATM   31  C22 UNL     1       3.350  -0.379   1.938  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.043  -0.774   2.124  1.00  0.00           C  
HETATM   33  C24 UNL     1       1.167  -0.842   1.067  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.610  -0.506  -0.207  1.00  0.00           C  
HETATM   35  C26 UNL     1      -1.645  -0.078  -0.620  1.00  0.00           C  
HETATM   36  C27 UNL     1      -1.241   1.261  -0.613  1.00  0.00           C  
HETATM   37  C28 UNL     1      -2.186   2.202  -0.312  1.00  0.00           C  
HETATM   38  C29 UNL     1      -3.491   1.844  -0.025  1.00  0.00           C  
HETATM   39  C30 UNL     1      -3.910   0.533  -0.026  1.00  0.00           C  
HETATM   40  O10 UNL     1      -5.184   0.126   0.250  1.00  0.00           O  
HETATM   41  C31 UNL     1      -6.302   0.887   0.574  1.00  0.00           C  
HETATM   42  O11 UNL     1      -6.763   0.653   1.857  1.00  0.00           O  
HETATM   43  C32 UNL     1      -8.092   0.761   2.085  1.00  0.00           C  
HETATM   44  C33 UNL     1      -8.772  -0.601   2.287  1.00  0.00           C  
HETATM   45  O12 UNL     1      -8.212  -1.259   3.384  1.00  0.00           O  
HETATM   46  C34 UNL     1      -8.886   1.648   1.192  1.00  0.00           C  
HETATM   47  O13 UNL     1      -9.112   2.924   1.754  1.00  0.00           O  
HETATM   48  C35 UNL     1      -8.409   1.776  -0.211  1.00  0.00           C  
HETATM   49  O14 UNL     1      -9.455   1.751  -1.138  1.00  0.00           O  
HETATM   50  C36 UNL     1      -7.382   0.716  -0.473  1.00  0.00           C  
HETATM   51  O15 UNL     1      -6.792   1.028  -1.716  1.00  0.00           O  
HETATM   52  C37 UNL     1      -2.931  -0.427  -0.337  1.00  0.00           C  
HETATM   53  C38 UNL     1      -3.338  -1.765  -0.346  1.00  0.00           C  
HETATM   54  O16 UNL     1      -4.614  -2.019  -0.058  1.00  0.00           O  
HETATM   55  H1  UNL     1      -4.310  -4.677   0.586  1.00  0.00           H  
HETATM   56  H2  UNL     1      -4.670  -4.502  -1.193  1.00  0.00           H  
HETATM   57  H3  UNL     1      -3.800  -5.962  -0.588  1.00  0.00           H  
HETATM   58  H4  UNL     1       0.966  -2.738  -1.497  1.00  0.00           H  
HETATM   59  H5  UNL     1      -0.166  -3.854  -2.244  1.00  0.00           H  
HETATM   60  H6  UNL     1       0.285  -3.996  -0.462  1.00  0.00           H  
HETATM   61  H7  UNL     1       0.003   0.663  -4.085  1.00  0.00           H  
HETATM   62  H8  UNL     1      -0.886  -0.593  -3.223  1.00  0.00           H  
HETATM   63  H9  UNL     1       0.473  -1.050  -4.372  1.00  0.00           H  
HETATM   64  H10 UNL     1       4.534   1.852  -3.864  1.00  0.00           H  
HETATM   65  H11 UNL     1       4.995   0.144  -4.131  1.00  0.00           H  
HETATM   66  H12 UNL     1       4.366   1.052  -5.495  1.00  0.00           H  
HETATM   67  H13 UNL     1       5.360   0.724  -1.520  1.00  0.00           H  
HETATM   68  H14 UNL     1       5.903   0.330   2.408  1.00  0.00           H  
HETATM   69  H15 UNL     1       7.271   1.959   3.107  1.00  0.00           H  
HETATM   70  H16 UNL     1       8.266   3.721   0.778  1.00  0.00           H  
HETATM   71  H17 UNL     1       7.107   4.243   2.022  1.00  0.00           H  
HETATM   72  H18 UNL     1       9.846   3.933   2.246  1.00  0.00           H  
HETATM   73  H19 UNL     1       9.124   1.491   0.698  1.00  0.00           H  
HETATM   74  H20 UNL     1      10.700   1.674   2.197  1.00  0.00           H  
HETATM   75  H21 UNL     1       7.981  -0.334   2.886  1.00  0.00           H  
HETATM   76  H22 UNL     1       9.305  -1.915   1.984  1.00  0.00           H  
HETATM   77  H23 UNL     1       7.569  -0.019  -0.112  1.00  0.00           H  
HETATM   78  H24 UNL     1       6.485  -1.969  -0.037  1.00  0.00           H  
HETATM   79  H25 UNL     1       4.045  -0.320   2.750  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.721  -1.032   3.131  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.152  -1.156   1.255  1.00  0.00           H  
HETATM   82  H28 UNL     1      -0.214   1.495  -0.844  1.00  0.00           H  
HETATM   83  H29 UNL     1      -1.902   3.241  -0.300  1.00  0.00           H  
HETATM   84  H30 UNL     1      -4.231   2.610   0.213  1.00  0.00           H  
HETATM   85  H31 UNL     1      -6.035   1.958   0.546  1.00  0.00           H  
HETATM   86  H32 UNL     1      -8.184   1.232   3.115  1.00  0.00           H  
HETATM   87  H33 UNL     1      -8.675  -1.260   1.428  1.00  0.00           H  
HETATM   88  H34 UNL     1      -9.819  -0.359   2.570  1.00  0.00           H  
HETATM   89  H35 UNL     1      -7.767  -2.097   3.131  1.00  0.00           H  
HETATM   90  H36 UNL     1      -9.922   1.198   1.136  1.00  0.00           H  
HETATM   91  H37 UNL     1      -9.902   3.291   1.314  1.00  0.00           H  
HETATM   92  H38 UNL     1      -7.867   2.763  -0.288  1.00  0.00           H  
HETATM   93  H39 UNL     1      -9.070   1.444  -1.997  1.00  0.00           H  
HETATM   94  H40 UNL     1      -7.763  -0.296  -0.563  1.00  0.00           H  
HETATM   95  H41 UNL     1      -6.320   0.251  -2.100  1.00  0.00           H  
HETATM   96  H42 UNL     1      -5.210  -2.720   0.031  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    3    4
CONECT    4    5    5   53
CONECT    5    6    7
CONECT    6   58   59   60
CONECT    7    8   35   35
CONECT    8    9    9   34
CONECT    9   10   11
CONECT   10   61   62   63
CONECT   11   12   15   15
CONECT   12   13   14   14
CONECT   13   64   65   66
CONECT   15   16   17
CONECT   16   67
CONECT   17   18   18   34
CONECT   18   19   31
CONECT   19   20
CONECT   20   21   29   68
CONECT   21   22
CONECT   22   23   25   69
CONECT   23   24   70   71
CONECT   24   72
CONECT   25   26   27   73
CONECT   26   74
CONECT   27   28   29   75
CONECT   28   76
CONECT   29   30   77
CONECT   30   78
CONECT   31   32   32   79
CONECT   32   33   80
CONECT   33   34   34   81
CONECT   35   36   52
CONECT   36   37   37   82
CONECT   37   38   83
CONECT   38   39   39   84
CONECT   39   40   52
CONECT   40   41
CONECT   41   42   50   85
CONECT   42   43
CONECT   43   44   46   86
CONECT   44   45   87   88
CONECT   45   89
CONECT   46   47   48   90
CONECT   47   91
CONECT   48   49   50   92
CONECT   49   93
CONECT   50   51   94
CONECT   51   95
CONECT   52   53   53
CONECT   53   54
CONECT   54   96
END

HMDB0036397
     RDKit          3D
Labadoside
 96101  0  0  0  0  0  0  0  0999 V2000
   -3.9352   -4.8211   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -4.1384   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -4.9416   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -2.7264   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -2.3383   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -3.3168   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.0144   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -0.5884   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -0.2531   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -0.3321   -3.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    0.1478   -2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.4974   -4.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    0.9191   -4.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    0.4485   -5.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    0.2180   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.6141   -1.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.1094   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.0415    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    0.3553    0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.5134    1.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6351    1.8264    1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310    2.1238    2.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9883    3.5942    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844    4.0152    2.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381    1.2720    1.7555 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8461    1.5285    2.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4057   -0.1888    1.8871 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4464   -1.0317    1.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -0.3987    0.8913 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8769   -1.7149    0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -0.3791    1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -0.7738    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.8417    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -0.5063   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -0.0779   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    1.2613   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    2.2025   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    1.8440   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    0.5328   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835    0.1256    0.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3020    0.8866    0.5741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7634    0.6530    1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0917    0.7614    2.0846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7724   -0.6006    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2121   -1.2586    3.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859    1.6484    1.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1124    2.9245    1.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4087    1.7756   -0.2109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4555    1.7506   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    0.7163   -0.4728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7919    1.0279   -1.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -0.4269   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -1.7645   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136   -2.0192   -0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097   -4.6770    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -4.5021   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -5.9618   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -2.7380   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -3.8540   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -3.9956   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6625   -4.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.5935   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -1.0503   -4.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    1.8522   -3.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    0.1443   -4.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    1.0519   -5.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    0.7236   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    0.3305    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    1.9595    3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2658    3.7206    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070    4.2429    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457    3.9330    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244    1.4909    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7004    1.6736    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807   -0.3337    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -1.9147    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -0.0191   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845   -1.9690   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453   -0.3205    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -1.0318    3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -1.1557    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    1.4950   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021    3.2413   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308    2.6101    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    1.9584    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844    1.2319    3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6746   -1.2600    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8187   -0.3594    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7668   -2.0966    3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9218    1.1979    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9017    3.2905    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8670    2.7631   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0700    1.4443   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626   -0.2964   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3201    0.2512   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -2.7198    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
  7 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 39 52  1  0
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 53 54  1  0
 53  4  1  0
 34  8  1  0
 52 35  1  0
 34 17  1  0
 50 41  1  0
 29 20  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  6 58  1  0
  6 59  1  0
  6 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 13 64  1  0
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 13 66  1  0
 16 67  1  0
 20 68  1  1
 22 69  1  1
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 23 71  1  0
 24 72  1  0
 25 73  1  6
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 27 75  1  1
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 32 80  1  0
 33 81  1  0
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 37 83  1  0
 38 84  1  0
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 43 86  1  1
 44 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  6
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 48 92  1  1
 49 93  1  0
 50 94  1  6
 51 95  1  0
 54 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₁₆

Average Molecular Weight

754.7305

Monoisotopic Molecular Weight

754.247285296

IUPAC Name

1-[4-(3-acetyl-4-hydroxy-2-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-1-yl)-1-hydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl]ethan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CC=C2C(=C1C)C1=C(C)C(C(C)=O)=C(O)C2=C1C=CC=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1

InChI Key

IPWCRHGLKMYWOK-MRAPYLISSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Arylnaphthalene lignan skeleton
Phenolic glycoside
Biphenol
Glycosyl compound
1-naphthol
O-glycosyl compound
Naphthalene
Acetophenone
Aryl alkyl ketone
Aryl ketone
Monosaccharide
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036397)
Cytoplasm (HMDB: HMDB0036397)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036397)

Source

Exogenous

Food

Food (HMDB: HMDB0036397)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0036397)

Not Available

Nutrient (HMDB: HMDB0036397)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	1.05	ALOGPS
logP	1.29	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	187.2 m³·mol⁻¹	ChemAxon
Polarizability	76.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	253.537	30932474
DeepCCS	[M-H]-	251.814	30932474
DeepCCS	[M-2H]-	285.847	30932474
DeepCCS	[M+Na]+	259.866	30932474
AllCCS	[M+H]+	260.8	32859911
AllCCS	[M+H-H2O]+	260.4	32859911
AllCCS	[M+NH4]+	261.0	32859911
AllCCS	[M+Na]+	261.1	32859911
AllCCS	[M-H]-	248.5	32859911
AllCCS	[M+Na-2H]-	252.4	32859911
AllCCS	[M+HCOO]-	256.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Labadoside	CC(=O)C1=C(O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CC=C2C(=C1C)C1=C(C)C(C(C)=O)=C(O)C2=C1C=CC=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5321.7	Standard polar	33892256
Labadoside	CC(=O)C1=C(O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CC=C2C(=C1C)C1=C(C)C(C(C)=O)=C(O)C2=C1C=CC=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5483.5	Standard non polar	33892256
Labadoside	CC(=O)C1=C(O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CC=C2C(=C1C)C1=C(C)C(C(C)=O)=C(O)C2=C1C=CC=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	6157.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-9600013600-bc1e09ff38834c0c87bf	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_19) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 10V, Positive-QTOF	splash10-0573-0100190700-3405ade7ef22feccf037	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 20V, Positive-QTOF	splash10-004i-0200980100-bdfc7b519f29de486710	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 40V, Positive-QTOF	splash10-004i-2200940000-1c7fa4ccabe5c3568e1c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 10V, Negative-QTOF	splash10-0udi-1200141900-e681635cd9f66bbf8cac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 20V, Negative-QTOF	splash10-006x-1200290300-3cbfb250bf48324aa411	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 40V, Negative-QTOF	splash10-00bc-4200940000-7c525f1307af7fb52580	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 10V, Negative-QTOF	splash10-002e-0000390100-e216c621f1cb99d7f1bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 20V, Negative-QTOF	splash10-0596-1000191100-9118e344886623505148	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 40V, Negative-QTOF	splash10-054o-5100393000-a7e5008383f238417b9f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 10V, Positive-QTOF	splash10-0059-0000390000-bbf47e8e7ba4a5515b5d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 20V, Positive-QTOF	splash10-005c-0200293200-a9fd7d953e201c05ecf3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Labadoside 40V, Positive-QTOF	splash10-0btd-6300039000-a7fb7f6aef1939b744d8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015276

KNApSAcK ID

C00051182

Chemspider ID

30777161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101093581

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Labadoside (HMDB0036397)

MOL for HMDB0036397 (Labadoside)

3D MOL for HMDB0036397 (Labadoside)

3D SDF for HMDB0036397 (Labadoside)

3D-SDF for HMDB0036397 (Labadoside)

PDB for HMDB0036397 (Labadoside)

3D PDB for HMDB0036397 (Labadoside)

SMILES for HMDB0036397 (Labadoside)

INCHI for HMDB0036397 (Labadoside)

Structure for HMDB0036397 (Labadoside)

3D Structure for HMDB0036397 (Labadoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra