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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:01:41 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041353

Secondary Accession Numbers

HMDB41353

Metabolite Identification

Common Name

Lucyoside K

Description

Lucyoside K 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 K.

Structure

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


  Mrv0541 05061312362D          

 45 50  0  0  0  0            999 V2000
    1.4293   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -2.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 29  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0041353
     RDKit          3D
Lucyoside K
101106  0  0  0  0  0  0  0  0999 V2000
   -8.0259    0.6750    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9511   -0.1989   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403   -1.6159    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8434    0.2978   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -0.2371   -2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    0.0275   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -0.8921   -2.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.3670   -2.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622   -2.2522   -2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    1.4486   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    2.0707   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    1.1822    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    1.7501    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -0.1940    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -1.1138    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.8287    2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1383   -1.3367    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -1.6024    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -0.5089   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.8393   -0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -1.0575   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -0.1545   -2.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -0.4592   -1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
M  END


  Mrv0541 05061312362D          

 45 50  0  0  0  0            999 V2000
    1.4293   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -2.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 29  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041353

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,19,21-29,37,39-41H,8-18H2,1-6H3,(H,42,43)

> <INCHI_KEY>
CJJIRCAOHRWQEM-UHFFFAOYSA-N

> <FORMULA>
C36H56O9

> <MOLECULAR_WEIGHT>
632.8244

> <EXACT_MASS>
632.39243339

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
70.9023756158723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-formyl-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>
4.32

> <JCHEM_LOGP>
3.8570741343333323

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210531417034256

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.74425917839257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835454443927

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
166.82960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-formyl-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

$$$$

HMDB0041353
     RDKit          3D
Lucyoside K
101106  0  0  0  0  0  0  0  0999 V2000
   -8.0259    0.6750    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9511   -0.1989   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403   -1.6159    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8434    0.2978   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -0.2371   -2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    0.0275   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -0.8921   -2.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.3670   -2.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622   -2.2522   -2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    1.4486   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    2.0707   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    1.1822    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    1.7501    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -0.1940    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -1.1138    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.8287    2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.3779    1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    0.0647    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    0.1902    2.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -1.3367    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -1.6024    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -0.5089   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.8393   -0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -1.0575   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -0.1545   -2.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -0.4592   -1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7447    0.8023   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901    0.6047   -0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898   -1.5581   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -1.1119    0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707   -2.7311   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -3.1230    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -2.4743   -1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868   -2.5617   -3.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    0.8553    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.0950    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    1.9178   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    1.7127   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.1280    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.4199   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    1.0238   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    1.2910    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    2.7559    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.5089   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855    0.0197    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0036    0.5202    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6696    1.7383    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0010    0.4478    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -2.2425   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3367   -1.9486    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5262   -1.5945   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373   -0.0880   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    1.3953   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    0.1795   -3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212   -1.3422   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -2.7172   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496    2.0160   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    1.5495   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    2.7762   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    2.7825    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    2.6845    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    1.0587    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    2.0403    2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -2.1382    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -1.7313    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -0.7733    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    1.0212    2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.3339    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -0.4082    3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    1.2030    3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -2.0263    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -1.7848    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -2.4890   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -2.0172    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -0.5010   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -0.9135   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011   -0.6063   -2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    1.0619   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386    1.6686   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6356    0.9481   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244   -1.9277   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -1.1466    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9940   -3.6500   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -2.8259    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -3.1888   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -3.3052   -3.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    0.1313    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009    1.6990    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    1.6781    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    2.9187   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    2.0620    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    0.8409   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    2.4744   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -0.0864   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    1.5296   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    2.7769    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    3.2840    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    3.3453    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -1.6156   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    1.1024    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223   -0.5151    1.6950 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45  2  1  0
 44  6  1  0
 42 12  1  0
 42 17  1  0
 39 18  1  0
 33 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 24 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 45101  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       2.668  -2.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.333  -3.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.001  -2.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.001  -1.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.001   0.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.343  -4.851   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.333  -3.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.324  -4.851   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.841  -4.582   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.333  -0.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.668  -1.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.668  -2.900   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.000  -3.670   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335  -2.900   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.670  -3.670   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.670  -5.210   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335   3.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.000   0.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.668   1.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.333   0.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.333  -0.590   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.668  -1.360   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   3.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.670   0.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.670  -0.590   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -1.360   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.000  -0.590   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.130   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.658   5.210   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.670   4.030   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.679   5.210   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002  -1.360   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002   0.180   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336   0.950   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335  -1.360   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.670  -0.590   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.670   0.950   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.002   1.720   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.336  -0.590   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.002  -1.360   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.002  -2.900   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.336  -3.670   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.656   0.192   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10   22                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    3    6    8   12                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15                                                            
CONECT   17   18   32                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    4   21   23                                                  
CONECT   23    1   22   29   45                                             
CONECT   24   25   32                                                       
CONECT   25   24   26                                                       
CONECT   26   18   25   27   35                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   19   23   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   17   24   31   33                                             
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   26   34   36                                                  
CONECT   36   35                                                            
CONECT   37   14   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   38   41   43                                                  
CONECT   43   15   42   44                                                  
CONECT   44   43                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0041353
HETATM    1  C1  UNL     1      -8.026   0.675   0.644  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.951  -0.199  -0.018  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.440  -1.616   0.054  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.843   0.298  -1.446  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.649  -0.237  -2.151  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.330   0.027  -1.397  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.374  -0.892  -2.125  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.486  -0.367  -2.817  1.00  0.00           O  
HETATM    9  O2  UNL     1      -3.462  -2.252  -2.045  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.924   1.449  -1.484  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.336   2.071  -0.293  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.768   1.182   0.769  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.248   1.750   2.121  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.243  -0.194   0.735  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.604  -1.114   1.399  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.409  -0.829   2.197  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.619   0.378   1.834  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.834   0.065   1.593  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.506   0.190   2.987  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.138  -1.337   1.184  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.412  -1.602   0.494  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.110  -0.509  -0.214  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.467  -0.839  -0.336  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.857  -1.058  -1.654  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.797  -0.155  -2.067  1.00  0.00           O  
HETATM   26  C22 UNL     1       7.102  -0.459  -1.843  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.745   0.802  -1.253  1.00  0.00           C  
HETATM   28  O5  UNL     1       9.090   0.605  -0.982  1.00  0.00           O  
HETATM   29  C24 UNL     1       7.390  -1.558  -0.883  1.00  0.00           C  
HETATM   30  O6  UNL     1       7.412  -1.112   0.442  1.00  0.00           O  
HETATM   31  C25 UNL     1       6.471  -2.731  -0.953  1.00  0.00           C  
HETATM   32  O7  UNL     1       6.024  -3.123   0.327  1.00  0.00           O  
HETATM   33  C26 UNL     1       5.313  -2.474  -1.858  1.00  0.00           C  
HETATM   34  O8  UNL     1       5.787  -2.562  -3.183  1.00  0.00           O  
HETATM   35  C27 UNL     1       2.913   0.855   0.371  1.00  0.00           C  
HETATM   36  C28 UNL     1       3.912   1.095   1.479  1.00  0.00           C  
HETATM   37  C29 UNL     1       3.224   1.918  -0.667  1.00  0.00           C  
HETATM   38  O9  UNL     1       3.324   1.713  -1.839  1.00  0.00           O  
HETATM   39  C30 UNL     1       1.486   1.128   0.758  1.00  0.00           C  
HETATM   40  C31 UNL     1       0.765   1.420  -0.534  1.00  0.00           C  
HETATM   41  C32 UNL     1      -0.689   1.024  -0.521  1.00  0.00           C  
HETATM   42  C33 UNL     1      -1.258   1.291   0.821  1.00  0.00           C  
HETATM   43  C34 UNL     1      -0.993   2.756   1.209  1.00  0.00           C  
HETATM   44  C35 UNL     1      -4.496  -0.509  -0.029  1.00  0.00           C  
HETATM   45  C36 UNL     1      -5.686   0.020   0.738  1.00  0.00           C  
HETATM   46  H1  UNL     1      -9.004   0.520   0.174  1.00  0.00           H  
HETATM   47  H2  UNL     1      -7.670   1.738   0.539  1.00  0.00           H  
HETATM   48  H3  UNL     1      -8.001   0.448   1.712  1.00  0.00           H  
HETATM   49  H4  UNL     1      -6.900  -2.242  -0.658  1.00  0.00           H  
HETATM   50  H5  UNL     1      -7.337  -1.949   1.107  1.00  0.00           H  
HETATM   51  H6  UNL     1      -8.526  -1.594  -0.223  1.00  0.00           H  
HETATM   52  H7  UNL     1      -7.737  -0.088  -1.977  1.00  0.00           H  
HETATM   53  H8  UNL     1      -6.873   1.395  -1.508  1.00  0.00           H  
HETATM   54  H9  UNL     1      -5.606   0.180  -3.159  1.00  0.00           H  
HETATM   55  H10 UNL     1      -5.721  -1.342  -2.252  1.00  0.00           H  
HETATM   56  H11 UNL     1      -4.295  -2.717  -1.775  1.00  0.00           H  
HETATM   57  H12 UNL     1      -4.850   2.016  -1.821  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.276   1.549  -2.408  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.531   2.776  -0.608  1.00  0.00           H  
HETATM   60  H15 UNL     1      -4.108   2.782   0.140  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.854   2.684   1.970  1.00  0.00           H  
HETATM   62  H17 UNL     1      -3.911   1.059   2.655  1.00  0.00           H  
HETATM   63  H18 UNL     1      -2.424   2.040   2.777  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.022  -2.138   1.322  1.00  0.00           H  
HETATM   65  H20 UNL     1      -0.743  -1.731   2.263  1.00  0.00           H  
HETATM   66  H21 UNL     1      -1.800  -0.773   3.274  1.00  0.00           H  
HETATM   67  H22 UNL     1      -0.658   1.021   2.783  1.00  0.00           H  
HETATM   68  H23 UNL     1       2.450  -0.334   3.045  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.799  -0.408   3.642  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.448   1.203   3.377  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.139  -2.026   2.098  1.00  0.00           H  
HETATM   72  H27 UNL     1       0.321  -1.785   0.549  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.293  -2.489  -0.203  1.00  0.00           H  
HETATM   74  H29 UNL     1       3.169  -2.017   1.236  1.00  0.00           H  
HETATM   75  H30 UNL     1       2.711  -0.501  -1.251  1.00  0.00           H  
HETATM   76  H31 UNL     1       3.953  -0.914  -2.282  1.00  0.00           H  
HETATM   77  H32 UNL     1       7.601  -0.606  -2.824  1.00  0.00           H  
HETATM   78  H33 UNL     1       7.263   1.062  -0.274  1.00  0.00           H  
HETATM   79  H34 UNL     1       7.639   1.669  -1.919  1.00  0.00           H  
HETATM   80  H35 UNL     1       9.636   0.948  -1.716  1.00  0.00           H  
HETATM   81  H36 UNL     1       8.424  -1.928  -1.093  1.00  0.00           H  
HETATM   82  H37 UNL     1       8.308  -1.147   0.848  1.00  0.00           H  
HETATM   83  H38 UNL     1       6.994  -3.650  -1.352  1.00  0.00           H  
HETATM   84  H39 UNL     1       6.649  -2.826   1.037  1.00  0.00           H  
HETATM   85  H40 UNL     1       4.485  -3.189  -1.697  1.00  0.00           H  
HETATM   86  H41 UNL     1       5.373  -3.305  -3.675  1.00  0.00           H  
HETATM   87  H42 UNL     1       4.417   0.131   1.785  1.00  0.00           H  
HETATM   88  H43 UNL     1       4.801   1.699   1.117  1.00  0.00           H  
HETATM   89  H44 UNL     1       3.531   1.678   2.323  1.00  0.00           H  
HETATM   90  H45 UNL     1       3.359   2.919  -0.291  1.00  0.00           H  
HETATM   91  H46 UNL     1       1.508   2.062   1.352  1.00  0.00           H  
HETATM   92  H47 UNL     1       1.203   0.841  -1.402  1.00  0.00           H  
HETATM   93  H48 UNL     1       0.897   2.474  -0.837  1.00  0.00           H  
HETATM   94  H49 UNL     1      -0.790  -0.086  -0.724  1.00  0.00           H  
HETATM   95  H50 UNL     1      -1.141   1.530  -1.370  1.00  0.00           H  
HETATM   96  H51 UNL     1      -0.577   2.777   2.248  1.00  0.00           H  
HETATM   97  H52 UNL     1      -0.358   3.284   0.507  1.00  0.00           H  
HETATM   98  H53 UNL     1      -1.932   3.345   1.289  1.00  0.00           H  
HETATM   99  H54 UNL     1      -4.637  -1.616  -0.095  1.00  0.00           H  
HETATM  100  H55 UNL     1      -5.609   1.102   0.964  1.00  0.00           H  
HETATM  101  H56 UNL     1      -5.722  -0.515   1.695  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4   45
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   10   44
CONECT    7    8    8    9
CONECT    9   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   14   42
CONECT   13   61   62   63
CONECT   14   15   15   44
CONECT   15   16   64
CONECT   16   17   65   66
CONECT   17   18   42   67
CONECT   18   19   20   39
CONECT   19   68   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   35   75
CONECT   23   24
CONECT   24   25   33   76
CONECT   25   26
CONECT   26   27   29   77
CONECT   27   28   78   79
CONECT   28   80
CONECT   29   30   31   81
CONECT   30   82
CONECT   31   32   33   83
CONECT   32   84
CONECT   33   34   85
CONECT   34   86
CONECT   35   36   37   39
CONECT   36   87   88   89
CONECT   37   38   38   90
CONECT   39   40   91
CONECT   40   41   92   93
CONECT   41   42   94   95
CONECT   42   43
CONECT   43   96   97   98
CONECT   44   45   99
CONECT   45  100  101
END

HMDB0041353
     RDKit          3D
Lucyoside K
101106  0  0  0  0  0  0  0  0999 V2000
   -8.0259    0.6750    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9511   -0.1989   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403   -1.6159    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7447    0.8023   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901    0.6047   -0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9118    1.0950    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    1.9178   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Formyl-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

Chemical Formula

C₃₆H₅₆O₉

Average Molecular Weight

632.8244

Monoisotopic Molecular Weight

632.39243339

IUPAC Name

9-formyl-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

9-formyl-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

32448-19-4

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H56O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,19,21-29,37,39-41H,8-18H2,1-6H3,(H,42,43)

InChI Key

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041353)
Cell membrane (HMDB: HMDB0041353)

Cellular substructure

Extracellular (HMDB: HMDB0041353)
Membrane (HMDB: HMDB0041353)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041353)

Source

Endogenous

Endogenous (HMDB: HMDB0041353)

Plant

Plant (HMDB: HMDB0041353)

Animal

Animal (HMDB: HMDB0041353)

Exogenous

Food

Food (HMDB: HMDB0041353)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041353)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041353)

Cellular process

Cell signaling (HMDB: HMDB0041353)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041353)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041353)

Nutrient

Nutrient (HMDB: HMDB0041353)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041353)

Emulsifier (HMDB: HMDB0041353)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 232 °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	0.013 g/L	ALOGPS
logP	4.32	ALOGPS
logP	3.86	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	166.83 m³·mol⁻¹	ChemAxon
Polarizability	70.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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]+	240.63	31661259
DarkChem	[M-H]-	230.101	31661259
DeepCCS	[M-2H]-	277.7	30932474
DeepCCS	[M+Na]+	253.059	30932474
AllCCS	[M+H]+	248.1	32859911
AllCCS	[M+H-H2O]+	247.4	32859911
AllCCS	[M+NH4]+	248.7	32859911
AllCCS	[M+Na]+	248.9	32859911
AllCCS	[M-H]-	222.8	32859911
AllCCS	[M+Na-2H]-	226.7	32859911
AllCCS	[M+HCOO]-	231.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucyoside K	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	3212.9	Standard polar	33892256
Lucyoside K	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	4455.8	Standard non polar	33892256
Lucyoside K	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	5170.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucyoside K,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5057.8	Semi standard non polar	33892256
Lucyoside K,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5048.9	Semi standard non polar	33892256
Lucyoside K,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5037.6	Semi standard non polar	33892256
Lucyoside K,1TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5009.3	Semi standard non polar	33892256
Lucyoside K,1TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	4916.3	Semi standard non polar	33892256
Lucyoside K,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	4839.5	Semi standard non polar	33892256
Lucyoside K,2TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4791.5	Semi standard non polar	33892256
Lucyoside K,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	4990.9	Semi standard non polar	33892256
Lucyoside K,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	4972.0	Semi standard non polar	33892256
Lucyoside K,2TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4957.3	Semi standard non polar	33892256
Lucyoside K,2TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	4831.5	Semi standard non polar	33892256
Lucyoside K,2TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	4950.2	Semi standard non polar	33892256
Lucyoside K,2TMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4947.7	Semi standard non polar	33892256
Lucyoside K,2TMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	4789.6	Semi standard non polar	33892256
Lucyoside K,2TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4956.2	Semi standard non polar	33892256
Lucyoside K,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	4738.6	Semi standard non polar	33892256
Lucyoside K,3TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4691.1	Semi standard non polar	33892256
Lucyoside K,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	4702.7	Semi standard non polar	33892256
Lucyoside K,3TMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4710.2	Semi standard non polar	33892256
Lucyoside K,3TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	4900.3	Semi standard non polar	33892256
Lucyoside K,3TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4873.7	Semi standard non polar	33892256
Lucyoside K,3TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4890.7	Semi standard non polar	33892256
Lucyoside K,3TMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	4693.4	Semi standard non polar	33892256
Lucyoside K,3TMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4687.1	Semi standard non polar	33892256
Lucyoside K,3TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4884.4	Semi standard non polar	33892256
Lucyoside K,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5261.9	Semi standard non polar	33892256
Lucyoside K,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5268.6	Semi standard non polar	33892256
Lucyoside K,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5249.2	Semi standard non polar	33892256
Lucyoside K,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5229.3	Semi standard non polar	33892256
Lucyoside K,1TBDMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5144.1	Semi standard non polar	33892256
Lucyoside K,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5260.0	Semi standard non polar	33892256
Lucyoside K,2TBDMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5227.3	Semi standard non polar	33892256
Lucyoside K,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5410.2	Semi standard non polar	33892256
Lucyoside K,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5385.5	Semi standard non polar	33892256
Lucyoside K,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5381.2	Semi standard non polar	33892256
Lucyoside K,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5261.2	Semi standard non polar	33892256
Lucyoside K,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5390.5	Semi standard non polar	33892256
Lucyoside K,2TBDMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5383.8	Semi standard non polar	33892256
Lucyoside K,2TBDMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5220.7	Semi standard non polar	33892256
Lucyoside K,2TBDMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5395.7	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 K GC-MS (Non-derivatized) - 70eV, Positive	splash10-0829-4400229000-9539ca65ee064a6830d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyoside K GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-17	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 K 10V, Positive-QTOF	splash10-0g59-0000915000-e5b2a04288ef12e042e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside K 20V, Positive-QTOF	splash10-0uk9-0100900000-b6d7498f3dcddb35075d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside K 40V, Positive-QTOF	splash10-00di-1343900000-5bced6895edc66ca7a75	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside K 10V, Negative-QTOF	splash10-00lr-0100829000-5660048429ad1eba04e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside K 20V, Negative-QTOF	splash10-014i-0100911000-b2fdf1197ab91a9cf4af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside K 40V, Negative-QTOF	splash10-0gkc-2000900000-594ad333aef921a0e919	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside K 10V, Positive-QTOF	splash10-0fn9-0000913000-623ba361ca94c3e51a5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside K 20V, Positive-QTOF	splash10-0040-0149613000-81b4303d5eb717934036	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside K 40V, Positive-QTOF	splash10-003s-2813921000-9102a4362e6c84862355	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside K 10V, Negative-QTOF	splash10-001i-0000009000-88b0e2b38155e87d5f60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside K 20V, Negative-QTOF	splash10-001i-7000269000-0f5c06d8a8a91b6b5de5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyoside K 40V, Negative-QTOF	splash10-052f-9000011000-2896eeaf14b055982e1f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB021276

KNApSAcK ID

Not Available

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

14020482

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 K (HMDB0041353)

MOL for HMDB0041353 (Lucyoside K)

3D MOL for HMDB0041353 (Lucyoside K)

3D SDF for HMDB0041353 (Lucyoside K)

3D-SDF for HMDB0041353 (Lucyoside K)

PDB for HMDB0041353 (Lucyoside K)

3D PDB for HMDB0041353 (Lucyoside K)

SMILES for HMDB0041353 (Lucyoside K)

INCHI for HMDB0041353 (Lucyoside K)

Structure for HMDB0041353 (Lucyoside K)

3D Structure for HMDB0041353 (Lucyoside K)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra