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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:08 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032836

Secondary Accession Numbers

HMDB32836

Metabolite Identification

Common Name

Lucyoside R

Description

Lucyoside R belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Lucyoside R.

Structure

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


  Mrv0541 05061306442D          

 47 52  0  0  0  0            999 V2000
    3.3017    3.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -2.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -0.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    3.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838    0.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    0.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417   -1.4620    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 23  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0032836
     RDKit          3D
Lucyoside R
105110  0  0  0  0  0  0  0  0999 V2000
   -7.9918    1.6063   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926    0.8545   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421    1.2116   -2.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    1.3117   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    0.0637   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    0.2299    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    0.8207   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    1.0705   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    0.7403    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.6222    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.2823    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2390   -1.5384    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -0.7932    0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273    0.3006    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 59  1  0
  9 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 14 67  1  0
 15 68  1  0
 17 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
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 22 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  0
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 34 89  1  0
 34 90  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
 38 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 44101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
 47105  1  0
M  END


  Mrv0541 05061306442D          

 47 52  0  0  0  0            999 V2000
    3.3017    3.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -2.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -0.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    3.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838    0.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    0.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417   -1.4620    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 23  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032836

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O11/c1-31(2)13-19-18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-35(23,6)34(18,5)11-12-36(19,30(44)45)15-24(31)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)

> <INCHI_KEY>
XARTTWLFBGJXMU-UHFFFAOYSA-N

> <FORMULA>
C36H58O11

> <MOLECULAR_WEIGHT>
666.8391

> <EXACT_MASS>
666.397912698

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
73.12984284886952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.2375119570000002

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.2034861144594

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643577926701813

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7877663222838445

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
170.68950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032836
     RDKit          3D
Lucyoside R
105110  0  0  0  0  0  0  0  0999 V2000
   -7.9918    1.6063   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926    0.8545   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421    1.2116   -2.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    1.3117   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    0.0637   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    0.2299    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    0.8207   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    1.0705   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    0.7403    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.6222    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.2823    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    1.5442   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.6139   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    2.2766   -2.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    0.2518   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.1928   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.0671   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -1.0260   -0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337   -1.0151    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390   -1.5384    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -0.7932    0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273    0.3006    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    0.2778    2.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527    1.4754    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    2.6174    1.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    1.3635   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    1.3190   -1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.8695   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.1194   -2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -2.1321   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -2.3697   -2.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -0.7457   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -1.8884   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -1.5762   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.4716    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.7576    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -0.2610    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    0.8414    2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -1.4805    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -1.9626    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958   -0.8202    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188   -0.2314    2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -0.8341    3.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932    0.9747    2.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6712   -1.3245    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9934   -0.6225   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3840   -0.8233   -1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3980    1.2020    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7476    1.7265   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6251    2.6536   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278    0.3901   -3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0650    2.0973   -2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7497    1.4250   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    1.8773   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6653    1.9974    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.5278   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    1.1776   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.4975   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    2.1819   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    1.6153    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    1.8795    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    1.9791    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    0.4791    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    1.2835   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    2.5810   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.2451   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    3.2650   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    0.1611   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.0068   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -1.7614    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5594   -1.5034    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -2.6003    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0763   -0.8854    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    0.3945    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    1.1914    2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478    1.6501    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    2.4889    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164    2.1975   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302    2.0112   -2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -0.3026   -3.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -1.1119   -2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -2.0464   -3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.0126   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -3.0126   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -3.2255   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -0.9367    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388   -2.6781    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -2.4937   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -1.2561   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -2.5341    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -1.2994    2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.1478    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -1.3824    2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    0.4454    3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    1.6233    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    1.3435    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -2.3713    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -1.3721    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -2.4867    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233   -2.6991    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785    1.7113    2.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -2.3989   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5473   -1.2910    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326   -1.1134   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8911   -0.5786   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
 46  2  1  0
 41  5  1  0
 37  6  1  0
 35  9  1  0
 32 10  1  0
 26 17  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
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 17 69  1  0
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 33 87  1  0
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 34 90  1  0
 36 91  1  0
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 38 94  1  0
 38 95  1  0
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 40100  1  0
 44101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
 47105  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.163   6.151   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.153   4.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.819   4.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.819   2.661   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.486   1.891   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.152   2.661   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.818   1.891   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.818   0.351   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.485  -0.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.849   0.351   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.183  -0.419   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.183  -1.959   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.849  -2.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.485  -1.959   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.818  -2.729   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.152  -1.959   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.152  -0.419   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.486   0.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.819  -0.419   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.153   0.351   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.153   1.891   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.487   2.661   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.487   4.201   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.820   4.971   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.850  -1.959   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.850  -0.419   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.184   0.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.517  -0.419   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.517  -1.959   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.184  -2.729   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.184  -4.269   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.516  -2.729   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.820   1.891   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.487   1.121   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.487  -0.419   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.126  -4.089   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.942  -5.395   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.184   1.891   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.850   2.661   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.143   6.151   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.485   1.121   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.321  -1.409   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.391  -0.895   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.572  -4.089   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.516   0.351   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.851   0.351   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.851  -2.729   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23   40                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   14   41                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14   36   44                                             
CONECT   14    9   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    8   16   18   42                                             
CONECT   18    5   17   19   43                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    4   20   22   34                                             
CONECT   22   21   23                                                       
CONECT   23    2   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   30   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29   46                                                  
CONECT   29   28   30   47                                                  
CONECT   30   25   29   31                                                  
CONECT   31   30                                                            
CONECT   32   12   25                                                       
CONECT   33   34                                                            
CONECT   34   21   33   35                                                  
CONECT   35   34                                                            
CONECT   36   13   37                                                       
CONECT   37   36                                                            
CONECT   38   27   39                                                       
CONECT   39   38                                                            
CONECT   40    2                                                            
CONECT   41    9                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   13                                                            
CONECT   45   11                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0032836
HETATM    1  C1  UNL     1      -7.992   1.606  -0.596  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.793   0.854  -1.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.742   1.212  -2.637  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.504   1.312  -0.460  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.733   0.064  -0.157  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.276   0.230   0.001  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.624   0.821  -0.981  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.150   1.071  -0.994  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.462   0.740   0.284  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.012   0.622   0.102  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.633   1.282   1.360  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.442   1.544  -1.019  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.896   1.614  -1.290  1.00  0.00           C  
HETATM   14  O1  UNL     1       3.037   2.277  -2.541  1.00  0.00           O  
HETATM   15  C14 UNL     1       3.494   0.252  -1.363  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.508   0.193  -0.379  1.00  0.00           O  
HETATM   17  C15 UNL     1       5.772   0.067  -0.902  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.484  -1.026  -0.481  1.00  0.00           O  
HETATM   19  C16 UNL     1       6.834  -1.015   0.844  1.00  0.00           C  
HETATM   20  C17 UNL     1       8.239  -1.538   0.990  1.00  0.00           C  
HETATM   21  O4  UNL     1       9.164  -0.793   0.299  1.00  0.00           O  
HETATM   22  C18 UNL     1       6.627   0.301   1.524  1.00  0.00           C  
HETATM   23  O5  UNL     1       7.413   0.278   2.695  1.00  0.00           O  
HETATM   24  C19 UNL     1       7.053   1.475   0.710  1.00  0.00           C  
HETATM   25  O6  UNL     1       6.467   2.617   1.265  1.00  0.00           O  
HETATM   26  C20 UNL     1       6.582   1.363  -0.701  1.00  0.00           C  
HETATM   27  O7  UNL     1       7.618   1.319  -1.635  1.00  0.00           O  
HETATM   28  C21 UNL     1       2.513  -0.869  -1.276  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.854  -1.119  -2.603  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.321  -2.132  -1.012  1.00  0.00           C  
HETATM   31  O8  UNL     1       4.225  -2.370  -2.049  1.00  0.00           O  
HETATM   32  C24 UNL     1       1.548  -0.746  -0.114  1.00  0.00           C  
HETATM   33  C25 UNL     1       0.616  -1.888  -0.166  1.00  0.00           C  
HETATM   34  C26 UNL     1      -0.847  -1.576  -0.020  1.00  0.00           C  
HETATM   35  C27 UNL     1      -1.083  -0.472   0.954  1.00  0.00           C  
HETATM   36  C28 UNL     1      -0.460  -0.758   2.293  1.00  0.00           C  
HETATM   37  C29 UNL     1      -2.554  -0.261   1.234  1.00  0.00           C  
HETATM   38  C30 UNL     1      -2.733   0.841   2.269  1.00  0.00           C  
HETATM   39  C31 UNL     1      -3.212  -1.481   1.787  1.00  0.00           C  
HETATM   40  C32 UNL     1      -4.446  -1.963   1.101  1.00  0.00           C  
HETATM   41  C33 UNL     1      -5.396  -0.820   0.843  1.00  0.00           C  
HETATM   42  C34 UNL     1      -5.819  -0.231   2.099  1.00  0.00           C  
HETATM   43  O9  UNL     1      -5.579  -0.834   3.168  1.00  0.00           O  
HETATM   44  O10 UNL     1      -6.493   0.975   2.275  1.00  0.00           O  
HETATM   45  C35 UNL     1      -6.671  -1.325   0.160  1.00  0.00           C  
HETATM   46  C36 UNL     1      -6.993  -0.622  -1.100  1.00  0.00           C  
HETATM   47  O11 UNL     1      -8.384  -0.823  -1.325  1.00  0.00           O  
HETATM   48  H1  UNL     1      -8.398   1.202   0.329  1.00  0.00           H  
HETATM   49  H2  UNL     1      -8.748   1.726  -1.401  1.00  0.00           H  
HETATM   50  H3  UNL     1      -7.625   2.654  -0.392  1.00  0.00           H  
HETATM   51  H4  UNL     1      -6.228   0.390  -3.196  1.00  0.00           H  
HETATM   52  H5  UNL     1      -6.065   2.097  -2.717  1.00  0.00           H  
HETATM   53  H6  UNL     1      -7.750   1.425  -3.029  1.00  0.00           H  
HETATM   54  H7  UNL     1      -4.933   1.877  -1.225  1.00  0.00           H  
HETATM   55  H8  UNL     1      -5.665   1.997   0.364  1.00  0.00           H  
HETATM   56  H9  UNL     1      -4.819  -0.528  -1.135  1.00  0.00           H  
HETATM   57  H10 UNL     1      -3.135   1.178  -1.880  1.00  0.00           H  
HETATM   58  H11 UNL     1      -0.806   0.498  -1.883  1.00  0.00           H  
HETATM   59  H12 UNL     1      -1.057   2.182  -1.178  1.00  0.00           H  
HETATM   60  H13 UNL     1      -0.690   1.615   0.960  1.00  0.00           H  
HETATM   61  H14 UNL     1       2.514   1.879   1.119  1.00  0.00           H  
HETATM   62  H15 UNL     1       0.913   1.979   1.834  1.00  0.00           H  
HETATM   63  H16 UNL     1       1.999   0.479   2.048  1.00  0.00           H  
HETATM   64  H17 UNL     1       0.983   1.283  -2.007  1.00  0.00           H  
HETATM   65  H18 UNL     1       1.020   2.581  -0.823  1.00  0.00           H  
HETATM   66  H19 UNL     1       3.486   2.245  -0.610  1.00  0.00           H  
HETATM   67  H20 UNL     1       2.982   3.265  -2.422  1.00  0.00           H  
HETATM   68  H21 UNL     1       4.032   0.161  -2.327  1.00  0.00           H  
HETATM   69  H22 UNL     1       5.690   0.007  -2.027  1.00  0.00           H  
HETATM   70  H23 UNL     1       6.167  -1.761   1.373  1.00  0.00           H  
HETATM   71  H24 UNL     1       8.559  -1.503   2.073  1.00  0.00           H  
HETATM   72  H25 UNL     1       8.323  -2.600   0.692  1.00  0.00           H  
HETATM   73  H26 UNL     1      10.076  -0.885   0.623  1.00  0.00           H  
HETATM   74  H27 UNL     1       5.577   0.394   1.865  1.00  0.00           H  
HETATM   75  H28 UNL     1       7.765   1.191   2.858  1.00  0.00           H  
HETATM   76  H29 UNL     1       8.148   1.650   0.739  1.00  0.00           H  
HETATM   77  H30 UNL     1       6.322   2.489   2.223  1.00  0.00           H  
HETATM   78  H31 UNL     1       5.916   2.198  -1.009  1.00  0.00           H  
HETATM   79  H32 UNL     1       7.530   2.011  -2.340  1.00  0.00           H  
HETATM   80  H33 UNL     1       2.192  -0.303  -3.302  1.00  0.00           H  
HETATM   81  H34 UNL     1       0.771  -1.112  -2.609  1.00  0.00           H  
HETATM   82  H35 UNL     1       2.212  -2.046  -3.121  1.00  0.00           H  
HETATM   83  H36 UNL     1       3.895  -2.013  -0.049  1.00  0.00           H  
HETATM   84  H37 UNL     1       2.664  -3.013  -0.839  1.00  0.00           H  
HETATM   85  H38 UNL     1       4.658  -3.226  -1.846  1.00  0.00           H  
HETATM   86  H39 UNL     1       2.232  -0.937   0.777  1.00  0.00           H  
HETATM   87  H40 UNL     1       0.839  -2.678   0.620  1.00  0.00           H  
HETATM   88  H41 UNL     1       0.679  -2.494  -1.122  1.00  0.00           H  
HETATM   89  H42 UNL     1      -1.302  -1.256  -1.002  1.00  0.00           H  
HETATM   90  H43 UNL     1      -1.356  -2.534   0.198  1.00  0.00           H  
HETATM   91  H44 UNL     1      -1.187  -1.299   2.973  1.00  0.00           H  
HETATM   92  H45 UNL     1      -0.214   0.148   2.881  1.00  0.00           H  
HETATM   93  H46 UNL     1       0.431  -1.382   2.277  1.00  0.00           H  
HETATM   94  H47 UNL     1      -3.176   0.445   3.233  1.00  0.00           H  
HETATM   95  H48 UNL     1      -3.454   1.623   1.944  1.00  0.00           H  
HETATM   96  H49 UNL     1      -1.826   1.344   2.576  1.00  0.00           H  
HETATM   97  H50 UNL     1      -2.523  -2.371   1.810  1.00  0.00           H  
HETATM   98  H51 UNL     1      -3.453  -1.372   2.884  1.00  0.00           H  
HETATM   99  H52 UNL     1      -4.217  -2.487   0.140  1.00  0.00           H  
HETATM  100  H53 UNL     1      -4.923  -2.699   1.823  1.00  0.00           H  
HETATM  101  H54 UNL     1      -5.978   1.711   2.725  1.00  0.00           H  
HETATM  102  H55 UNL     1      -6.480  -2.399  -0.085  1.00  0.00           H  
HETATM  103  H56 UNL     1      -7.547  -1.291   0.836  1.00  0.00           H  
HETATM  104  H57 UNL     1      -6.533  -1.113  -2.010  1.00  0.00           H  
HETATM  105  H58 UNL     1      -8.891  -0.579  -0.530  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4   46
CONECT    3   51   52   53
CONECT    4    5   54   55
CONECT    5    6   41   56
CONECT    6    7    7   37
CONECT    7    8   57
CONECT    8    9   58   59
CONECT    9   10   35   60
CONECT   10   11   12   32
CONECT   11   61   62   63
CONECT   12   13   64   65
CONECT   13   14   15   66
CONECT   14   67
CONECT   15   16   28   68
CONECT   16   17
CONECT   17   18   26   69
CONECT   18   19
CONECT   19   20   22   70
CONECT   20   21   71   72
CONECT   21   73
CONECT   22   23   24   74
CONECT   23   75
CONECT   24   25   26   76
CONECT   25   77
CONECT   26   27   78
CONECT   27   79
CONECT   28   29   30   32
CONECT   29   80   81   82
CONECT   30   31   83   84
CONECT   31   85
CONECT   32   33   86
CONECT   33   34   87   88
CONECT   34   35   89   90
CONECT   35   36   37
CONECT   36   91   92   93
CONECT   37   38   39
CONECT   38   94   95   96
CONECT   39   40   97   98
CONECT   40   41   99  100
CONECT   41   42   45
CONECT   42   43   43   44
CONECT   44  101
CONECT   45   46  102  103
CONECT   46   47  104
CONECT   47  105
END

HMDB0032836
     RDKit          3D
Lucyoside R
105110  0  0  0  0  0  0  0  0999 V2000
   -7.9918    1.6063   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926    0.8545   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421    1.2116   -2.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    1.3117   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    0.0637   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    0.2299    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    0.8207   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    1.0705   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    0.7403    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.6222    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.2823    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    1.5442   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.6139   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    2.2766   -2.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    0.2518   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.1928   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.0671   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -1.0260   -0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337   -1.0151    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390   -1.5384    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -0.7932    0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273    0.3006    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    0.2778    2.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527    1.4754    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    2.6174    1.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    1.3635   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    1.3190   -1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.8695   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.1194   -2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -2.1321   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -2.3697   -2.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -0.7457   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -1.8884   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -1.5762   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.4716    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.7576    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -0.2610    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    0.8414    2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -1.4805    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -1.9626    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958   -0.8202    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188   -0.2314    2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -0.8341    3.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932    0.9747    2.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6712   -1.3245    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9934   -0.6225   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3840   -0.8233   -1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3980    1.2020    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7476    1.7265   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6251    2.6536   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278    0.3901   -3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0650    2.0973   -2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7497    1.4250   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    1.8773   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6653    1.9974    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.5278   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    1.1776   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.4975   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    2.1819   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    1.6153    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    1.8795    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    1.9791    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    0.4791    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    1.2835   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    2.5810   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.2451   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    3.2650   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    0.1611   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.0068   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -1.7614    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5594   -1.5034    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -2.6003    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0763   -0.8854    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    0.3945    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    1.1914    2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478    1.6501    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    2.4889    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164    2.1975   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302    2.0112   -2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -0.3026   -3.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -1.1119   -2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -2.0464   -3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.0126   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -3.0126   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -3.2255   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -0.9367    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388   -2.6781    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -2.4937   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -1.2561   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -2.5341    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -1.2994    2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.1478    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -1.3824    2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    0.4454    3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    1.6233    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    1.3435    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -2.3713    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -1.3721    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -2.4867    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233   -2.6991    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785    1.7113    2.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -2.3989   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5473   -1.2910    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326   -1.1134   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8911   -0.5786   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
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 37  6  1  0
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 32 10  1  0
 26 17  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
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 38 95  1  0
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 40100  1  0
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 47105  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,11-Dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB
Lucyoside R	MeSH

Chemical Formula

C₃₆H₅₈O₁₁

Average Molecular Weight

666.8391

Monoisotopic Molecular Weight

666.397912698

IUPAC Name

3,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

3,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

206270-86-2

SMILES

CC1(C)CC2C3=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O

InChI Identifier

InChI=1S/C36H58O11/c1-31(2)13-19-18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-35(23,6)34(18,5)11-12-36(19,30(44)45)15-24(31)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)

InChI Key

XARTTWLFBGJXMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Acetal
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032836)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032836)

Source

Endogenous

Endogenous (HMDB: HMDB0032836)

Plant

Plant (HMDB: HMDB0032836)

Animal

Animal (HMDB: HMDB0032836)

Exogenous

Food

Food (HMDB: HMDB0032836)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032836)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032836)

Cellular process

Cell signaling (HMDB: HMDB0032836)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032836)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032836)

Nutrient

Nutrient (HMDB: HMDB0032836)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032836)

Emulsifier (HMDB: HMDB0032836)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	234 - 236 °C	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	0.18 g/L	ALOGPS
logP	2.11	ALOGPS
logP	1.24	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	170.69 m³·mol⁻¹	ChemAxon
Polarizability	73.13 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	247.204	31661259
DarkChem	[M-H]-	234.707	31661259
DeepCCS	[M+H]+	253.165	30932474
DeepCCS	[M-H]-	251.047	30932474
DeepCCS	[M-2H]-	284.288	30932474
DeepCCS	[M+Na]+	259.068	30932474
AllCCS	[M+H]+	250.1	32859911
AllCCS	[M+H-H2O]+	249.6	32859911
AllCCS	[M+NH4]+	250.6	32859911
AllCCS	[M+Na]+	250.7	32859911
AllCCS	[M-H]-	229.8	32859911
AllCCS	[M+Na-2H]-	234.0	32859911
AllCCS	[M+HCOO]-	238.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucyoside R	CC1(C)CC2C3=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O	3277.1	Standard polar	33892256
Lucyoside R	CC1(C)CC2C3=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O	4747.9	Standard non polar	33892256
Lucyoside R	CC1(C)CC2C3=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O	5511.3	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 - Lucyoside R GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside R GC-MS (TMS_2_17) - 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 - Lucyoside R 10V, Positive-QTOF	splash10-00lb-0000519000-c58093ede188ce780e68	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside R 20V, Positive-QTOF	splash10-000i-0100913000-b5f15206751bae4c7c2d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside R 40V, Positive-QTOF	splash10-052r-1111910000-e321a4c55a87ff40ba9e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside R 10V, Negative-QTOF	splash10-0gba-0100229000-f8e8bdeb78cc9fec9810	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside R 20V, Negative-QTOF	splash10-0udr-1200946000-30635fb20a2552b9c930	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside R 40V, Negative-QTOF	splash10-0kmi-4000930000-4b485bfe2d4ff0bbb9f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside R 10V, Positive-QTOF	splash10-014i-0000009000-64f6bc298ae9c4eede90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside R 20V, Positive-QTOF	splash10-0fxt-0109208000-2307b832d5a977489c00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside R 40V, Positive-QTOF	splash10-0a4i-4409330000-e7f91c322f472da561e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside R 10V, Negative-QTOF	splash10-014i-0000009000-6e9e011fe0c03fe42cbc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside R 20V, Negative-QTOF	splash10-014i-4500329000-6498a62ff6fa4257cc06	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside R 40V, Negative-QTOF	splash10-0ab9-9100711000-0b493eb8406d72e652e1	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB010813

KNApSAcK ID

C00051340

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73745597

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Lucyoside R (HMDB0032836)

MOL for HMDB0032836 (Lucyoside R)

3D MOL for HMDB0032836 (Lucyoside R)

3D SDF for HMDB0032836 (Lucyoside R)

3D-SDF for HMDB0032836 (Lucyoside R)

PDB for HMDB0032836 (Lucyoside R)

3D PDB for HMDB0032836 (Lucyoside R)

SMILES for HMDB0032836 (Lucyoside R)

INCHI for HMDB0032836 (Lucyoside R)

Structure for HMDB0032836 (Lucyoside R)

3D Structure for HMDB0032836 (Lucyoside R)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra