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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:25:02 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035433

Secondary Accession Numbers

HMDB35433

Metabolite Identification

Common Name

Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]

Description

Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209062D          

 48 54  0  0  0  0            999 V2000
    4.5404    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -1.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    2.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -1.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -1.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9608    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1044   -1.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    0.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -1.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  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  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0035433
     RDKit          3D
Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]
100106  0  0  0  0  0  0  0  0999 V2000
   -4.1492   -0.8442    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -2.0234    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -2.2351    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -1.1473   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -1.2181   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -0.1808    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    0.5098   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    0.1798   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    0.9293   -2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    1.3285   -2.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    0.2909   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -0.5219   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    0.0627    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    0.1089    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    0.3634    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -0.8480   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    1.4581    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    1.0223    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    0.7986    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    0.3828    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218    0.0766    2.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5134    0.3643    3.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    0.7608    2.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212    1.6644   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    1.4066   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    1.0536   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    2.2711   -0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.9166   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -1.9635   -1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -1.6349    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -0.7534    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -1.0926   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    0.2222   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -1.9216   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -3.2681   -1.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883   -1.7047   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.4046    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2595    0.2714    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7617    1.2609    3.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 78  1  0
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 47 99  1  0
 48100  1  0
M  END


  Mrv0541 02241209062D          

 48 54  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
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 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035433

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3

> <INCHI_KEY>
DVTQQKKQADHWDM-UHFFFAOYSA-N

> <FORMULA>
C35H52O13

> <MOLECULAR_WEIGHT>
680.7796

> <EXACT_MASS>
680.34079175

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
73.59374858736093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
0.32292124099999886

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.941070652873245

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182628598692432

> <JCHEM_PKA_STRONGEST_BASIC>
0.26887302167296556

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
167.6195

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035433
     RDKit          3D
Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]
100106  0  0  0  0  0  0  0  0999 V2000
   -4.1492   -0.8442    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -2.0234    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -2.2351    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -1.1473   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -1.2181   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -0.1808    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    0.5098   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    0.1798   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    0.9293   -2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    1.3285   -2.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    0.2909   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -0.5219   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    0.0627    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    0.1089    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    0.3634    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -0.8480   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    1.4581    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    1.0223    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    0.7986    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    0.3828    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218    0.0766    2.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5134    0.3643    3.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    0.7608    2.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212    1.6644   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    1.4066   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    1.0536   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    2.2711   -0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.9166   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -1.9635   -1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -1.6349    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -0.7534    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -1.0926   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    0.2222   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -1.9216   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -3.2681   -1.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883   -1.7047   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.4046    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007   -0.2733    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2595    0.2714    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2787    1.1867    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7617    1.2609    3.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8002    2.1564    3.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4749    0.8140    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3440    1.9112    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1446    0.4821   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5305   -0.8125   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6181    0.5179   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3357   -0.0782   -2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1307    0.9056    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0071   -1.5626   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9878   -2.8320   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1266   -1.4667    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -0.0224    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -1.5057   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    0.5181   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -1.6769   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -3.8326   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -2.4487    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4409   -1.2847    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9685    2.2234    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8736    1.5339    3.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0670    0.2289    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6684    2.9889    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0084   -0.0331    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8650    1.8957   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5141    1.2468   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0285   -0.7694   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479    1.5636   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0589   -0.6469   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 36  2  1  0
 47 38  1  0
 31  6  1  0
 28  8  1  0
 26 11  1  0
 26 15  1  0
 23 18  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  4 53  1  0
  6 54  1  0
  7 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
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 11 60  1  0
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 27 77  1  0
 29 78  1  0
 29 79  1  0
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 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 34 87  1  0
 35 88  1  0
 36 89  1  0
 38 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
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 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.475   1.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.379   0.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.475  -0.983   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.010  -0.505   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.171  -2.038   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.171   2.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.010   1.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.678   1.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.343   1.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.343  -0.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.678  -1.276   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.678  -2.816   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.343  -3.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.008  -2.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.676  -3.586   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.341  -2.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.341  -1.276   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.676  -0.505   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.008  -1.276   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.008   0.264   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.661   5.896   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.416   4.990   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.416   3.450   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.950   2.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.047   4.220   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.950   5.464   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.993  -3.586   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.325  -2.816   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.325  -1.276   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.660  -0.505   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.992  -1.276   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.992  -2.816   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.660  -3.586   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.660  -5.126   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.327  -3.586   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.327  -0.505   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.660   1.035   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.662  -1.276   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.662  -2.816   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.994  -3.586   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.328  -2.816   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.328  -1.276   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.994  -0.505   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.994   1.035   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -11.661  -0.505   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -11.661  -3.586   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.994  -5.126   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.328  -5.896   0.000  0.00  0.00           O+0
CONECT    1    2    7   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   11                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    1    4    6    8                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11    4   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   10   14   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24    1   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   22   25                                                       
CONECT   27   16   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   28   32   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31   38                                                       
CONECT   37   30                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   40   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

COMPND    HMDB0035433
HETATM    1  C1  UNL     1      -4.149  -0.844   2.055  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.203  -2.023   1.110  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.925  -2.235   0.594  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.461  -1.147  -0.108  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.116  -1.218  -0.370  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.364  -0.181   0.178  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.334   0.510  -0.943  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.547   0.180  -1.374  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.161   0.929  -2.502  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.550   1.329  -2.215  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.402   0.291  -1.548  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.743  -0.522  -0.497  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.907   0.063   0.887  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.367   0.109   1.294  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.280   0.363   0.159  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.057  -0.848  -0.290  1.00  0.00           C  
HETATM   17  C15 UNL     1       7.324   1.458   0.431  1.00  0.00           C  
HETATM   18  C16 UNL     1       8.414   1.022   1.310  1.00  0.00           C  
HETATM   19  C17 UNL     1       9.680   0.799   1.004  1.00  0.00           C  
HETATM   20  C18 UNL     1      10.407   0.383   2.180  1.00  0.00           C  
HETATM   21  O3  UNL     1      11.622   0.077   2.316  1.00  0.00           O  
HETATM   22  O4  UNL     1       9.513   0.364   3.229  1.00  0.00           O  
HETATM   23  C19 UNL     1       8.266   0.761   2.754  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.821   1.664  -1.010  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.627   1.407  -1.903  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.550   1.054  -0.943  1.00  0.00           C  
HETATM   27  O5  UNL     1       5.068   2.271  -0.400  1.00  0.00           O  
HETATM   28  C23 UNL     1       2.349  -0.917  -0.798  1.00  0.00           C  
HETATM   29  C24 UNL     1       2.452  -1.964  -1.933  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.631  -1.635   0.315  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.675  -0.753   1.087  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.220  -1.093  -1.434  1.00  0.00           C  
HETATM   33  O6  UNL     1      -3.481   0.222  -1.733  1.00  0.00           O  
HETATM   34  C28 UNL     1      -4.486  -1.922  -1.333  1.00  0.00           C  
HETATM   35  O7  UNL     1      -4.074  -3.268  -1.461  1.00  0.00           O  
HETATM   36  C29 UNL     1      -5.188  -1.705  -0.018  1.00  0.00           C  
HETATM   37  O8  UNL     1      -5.634  -0.405   0.069  1.00  0.00           O  
HETATM   38  C30 UNL     1      -7.001  -0.273   0.285  1.00  0.00           C  
HETATM   39  O9  UNL     1      -7.259   0.271   1.551  1.00  0.00           O  
HETATM   40  C31 UNL     1      -8.279   1.187   1.573  1.00  0.00           C  
HETATM   41  C32 UNL     1      -8.762   1.261   3.029  1.00  0.00           C  
HETATM   42  O10 UNL     1      -9.800   2.156   3.183  1.00  0.00           O  
HETATM   43  C33 UNL     1      -9.475   0.814   0.747  1.00  0.00           C  
HETATM   44  O11 UNL     1     -10.344   1.911   0.730  1.00  0.00           O  
HETATM   45  C34 UNL     1      -9.145   0.482  -0.670  1.00  0.00           C  
HETATM   46  O12 UNL     1      -9.531  -0.813  -1.018  1.00  0.00           O  
HETATM   47  C35 UNL     1      -7.618   0.518  -0.811  1.00  0.00           C  
HETATM   48  O13 UNL     1      -7.336  -0.078  -2.033  1.00  0.00           O  
HETATM   49  H1  UNL     1      -3.124  -0.769   2.437  1.00  0.00           H  
HETATM   50  H2  UNL     1      -4.383   0.108   1.531  1.00  0.00           H  
HETATM   51  H3  UNL     1      -4.850  -0.965   2.909  1.00  0.00           H  
HETATM   52  H4  UNL     1      -4.499  -2.952   1.637  1.00  0.00           H  
HETATM   53  H5  UNL     1      -2.654  -0.243   0.510  1.00  0.00           H  
HETATM   54  H6  UNL     1      -1.021   0.501   0.732  1.00  0.00           H  
HETATM   55  H7  UNL     1      -0.231   1.333  -1.406  1.00  0.00           H  
HETATM   56  H8  UNL     1       1.562   1.877  -2.620  1.00  0.00           H  
HETATM   57  H9  UNL     1       2.025   0.408  -3.472  1.00  0.00           H  
HETATM   58  H10 UNL     1       3.546   2.238  -1.571  1.00  0.00           H  
HETATM   59  H11 UNL     1       4.048   1.619  -3.166  1.00  0.00           H  
HETATM   60  H12 UNL     1       4.819  -0.376  -2.328  1.00  0.00           H  
HETATM   61  H13 UNL     1       4.313  -1.506  -0.463  1.00  0.00           H  
HETATM   62  H14 UNL     1       3.430  -0.629   1.608  1.00  0.00           H  
HETATM   63  H15 UNL     1       3.408   1.045   1.000  1.00  0.00           H  
HETATM   64  H16 UNL     1       5.476   0.906   2.052  1.00  0.00           H  
HETATM   65  H17 UNL     1       5.655  -0.854   1.814  1.00  0.00           H  
HETATM   66  H18 UNL     1       6.803  -1.729   0.371  1.00  0.00           H  
HETATM   67  H19 UNL     1       6.885  -1.089  -1.359  1.00  0.00           H  
HETATM   68  H20 UNL     1       8.157  -0.733  -0.178  1.00  0.00           H  
HETATM   69  H21 UNL     1       6.796   2.351   0.760  1.00  0.00           H  
HETATM   70  H22 UNL     1      10.131   0.906   0.017  1.00  0.00           H  
HETATM   71  H23 UNL     1       7.942   1.677   3.310  1.00  0.00           H  
HETATM   72  H24 UNL     1       7.550  -0.069   2.978  1.00  0.00           H  
HETATM   73  H25 UNL     1       8.580   0.914  -1.288  1.00  0.00           H  
HETATM   74  H26 UNL     1       8.184   2.698  -1.078  1.00  0.00           H  
HETATM   75  H27 UNL     1       6.367   2.394  -2.378  1.00  0.00           H  
HETATM   76  H28 UNL     1       6.816   0.657  -2.682  1.00  0.00           H  
HETATM   77  H29 UNL     1       5.463   3.051  -0.828  1.00  0.00           H  
HETATM   78  H30 UNL     1       3.007  -1.563  -2.785  1.00  0.00           H  
HETATM   79  H31 UNL     1       1.412  -2.265  -2.149  1.00  0.00           H  
HETATM   80  H32 UNL     1       2.988  -2.832  -1.503  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.970  -2.454  -0.107  1.00  0.00           H  
HETATM   82  H34 UNL     1       2.297  -2.177   1.011  1.00  0.00           H  
HETATM   83  H35 UNL     1       0.127  -1.467   1.774  1.00  0.00           H  
HETATM   84  H36 UNL     1       1.145  -0.022   1.742  1.00  0.00           H  
HETATM   85  H37 UNL     1      -2.539  -1.506  -2.203  1.00  0.00           H  
HETATM   86  H38 UNL     1      -2.940   0.518  -2.493  1.00  0.00           H  
HETATM   87  H39 UNL     1      -5.163  -1.677  -2.163  1.00  0.00           H  
HETATM   88  H40 UNL     1      -4.655  -3.833  -0.862  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.999  -2.449   0.073  1.00  0.00           H  
HETATM   90  H42 UNL     1      -7.441  -1.285   0.311  1.00  0.00           H  
HETATM   91  H43 UNL     1      -7.969   2.223   1.297  1.00  0.00           H  
HETATM   92  H44 UNL     1      -7.874   1.534   3.658  1.00  0.00           H  
HETATM   93  H45 UNL     1      -9.067   0.229   3.292  1.00  0.00           H  
HETATM   94  H46 UNL     1      -9.668   2.989   2.692  1.00  0.00           H  
HETATM   95  H47 UNL     1     -10.008  -0.033   1.236  1.00  0.00           H  
HETATM   96  H48 UNL     1     -10.865   1.896  -0.124  1.00  0.00           H  
HETATM   97  H49 UNL     1      -9.514   1.247  -1.399  1.00  0.00           H  
HETATM   98  H50 UNL     1     -10.029  -0.769  -1.868  1.00  0.00           H  
HETATM   99  H51 UNL     1      -7.248   1.564  -0.777  1.00  0.00           H  
HETATM  100  H52 UNL     1      -8.059  -0.647  -2.377  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   36   52
CONECT    3    4
CONECT    4    5   32   53
CONECT    5    6
CONECT    6    7   31   54
CONECT    7    8    8   55
CONECT    8    9   28
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   26   60
CONECT   12   13   28   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   17   26
CONECT   16   66   67   68
CONECT   17   18   24   69
CONECT   18   19   19   23
CONECT   19   20   70
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   71   72
CONECT   24   25   73   74
CONECT   25   26   75   76
CONECT   26   27
CONECT   27   77
CONECT   28   29   30
CONECT   29   78   79   80
CONECT   30   31   81   82
CONECT   31   83   84
CONECT   32   33   34   85
CONECT   33   86
CONECT   34   35   36   87
CONECT   35   88
CONECT   36   37   89
CONECT   37   38
CONECT   38   39   47   90
CONECT   39   40
CONECT   40   41   43   91
CONECT   41   42   92   93
CONECT   42   94
CONECT   43   44   45   95
CONECT   44   96
CONECT   45   46   47   97
CONECT   46   98
CONECT   47   48   99
CONECT   48  100
END

HMDB0035433
     RDKit          3D
Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]
100106  0  0  0  0  0  0  0  0999 V2000
   -4.1492   -0.8442    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -2.0234    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -2.2351    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -1.1473   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -1.2181   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -0.1808    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    0.5098   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    0.1798   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    0.9293   -2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    1.3285   -2.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    0.2909   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -0.5219   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    0.0627    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    0.1089    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    0.3634    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -0.8480   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    1.4581    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    1.0223    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    0.7986    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    0.3828    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218    0.0766    2.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5134    0.3643    3.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    0.7608    2.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212    1.6644   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    1.4066   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    1.0536   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    2.2711   -0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.9166   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -1.9635   -1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -1.6349    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -0.7534    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -1.0926   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    0.2222   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -1.9216   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -3.2681   -1.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883   -1.7047   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.4046    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007   -0.2733    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2595    0.2714    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2787    1.1867    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7617    1.2609    3.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8002    2.1564    3.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4749    0.8140    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3440    1.9112    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1446    0.4821   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5305   -0.8125   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6181    0.5179   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3357   -0.0782   -2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -0.7693    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    0.1081    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505   -0.9655    2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988   -2.9519    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -0.2427    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    0.5010    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    1.3329   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    1.8773   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.4076   -3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    2.2379   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    1.6186   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.3765   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -1.5060   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -0.6286    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.0453    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764    0.9057    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -0.8539    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -1.7294    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -1.0886   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566   -0.7326   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958    2.3512    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307    0.9056    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9416    1.6771    3.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504   -0.0691    2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799    0.9137   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1835    2.6979   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670    2.3940   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    0.6565   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    3.0505   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -1.5626   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -2.2653   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -2.8320   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -2.4544   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -2.1770    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -1.4667    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -0.0224    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -1.5057   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    0.5181   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -1.6769   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -3.8326   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -2.4487    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4409   -1.2847    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9685    2.2234    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8736    1.5339    3.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0670    0.2289    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6684    2.9889    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0084   -0.0331    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8650    1.8957   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5141    1.2468   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0285   -0.7694   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479    1.5636   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0589   -0.6469   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
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 12 13  1  0
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 15 16  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₃

Average Molecular Weight

680.7796

Monoisotopic Molecular Weight

680.34079175

IUPAC Name

4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-5H-furan-2-one

CAS Registry Number

229319-08-8

SMILES

CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3

InChI Key

DVTQQKKQADHWDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Biofluid or Excreta

Urine (HMDB: HMDB0035433)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035433)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035433)

Source

Endogenous

Endogenous (HMDB: HMDB0035433)

Plant

Plant (HMDB: HMDB0035433)

Animal

Animal (HMDB: HMDB0035433)

Exogenous

Food

Food (HMDB: HMDB0035433)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035433)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035433)

Cellular process

Cell signaling (HMDB: HMDB0035433)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035433)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035433)

Nutrient

Nutrient (HMDB: HMDB0035433)

Molecular messenger

Signaling molecule (HMDB: HMDB0035433)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035433)

Emulsifier (HMDB: HMDB0035433)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	0.32	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	167.62 m³·mol⁻¹	ChemAxon
Polarizability	73.59 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	252.394	31661259
DarkChem	[M-H]-	240.19	31661259
DeepCCS	[M+H]+	251.42	30932474
DeepCCS	[M-H]-	249.537	30932474
DeepCCS	[M-2H]-	282.777	30932474
DeepCCS	[M+Na]+	257.108	30932474
AllCCS	[M+H]+	251.5	32859911
AllCCS	[M+H-H2O]+	251.2	32859911
AllCCS	[M+NH4]+	251.9	32859911
AllCCS	[M+Na]+	252.0	32859911
AllCCS	[M-H]-	232.7	32859911
AllCCS	[M+Na-2H]-	236.6	32859911
AllCCS	[M+HCOO]-	241.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]	CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	3922.3	Standard polar	33892256
Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]	CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	4955.3	Standard non polar	33892256
Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]	CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	5808.9	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 - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] GC-MS (TMS_2_18) - 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 - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 10V, Positive-QTOF	splash10-0mb9-0009148000-1cbb1cba4ba6b1703bd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 20V, Positive-QTOF	splash10-0kmi-0209031000-0386490f29e6091366ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 40V, Positive-QTOF	splash10-00dj-0309010000-6a554ea54353aae77948	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 10V, Negative-QTOF	splash10-0fi0-1217229000-4719e2abb5924844e5d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 20V, Negative-QTOF	splash10-0fk9-1209211000-4a831645e05371949d03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 40V, Negative-QTOF	splash10-00di-1109100000-d62a3f73f05cd95ef01c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 10V, Negative-QTOF	splash10-004i-0002019000-7ca6840982124ba71d54	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 20V, Negative-QTOF	splash10-00bi-1112019000-66180bb795ada883181c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 40V, Negative-QTOF	splash10-00dj-3209410000-2deb787d6ab619a4a2d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 10V, Positive-QTOF	splash10-01q9-0113019000-1fc30b26666c446173b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 20V, Positive-QTOF	splash10-07pr-0197416000-00ebc88599df68daa37e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 40V, Positive-QTOF	splash10-0a4i-4946433000-ddbd9fecf3aae1ce5904	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB014113

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

131751751

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 Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] (HMDB0035433)

MOL for HMDB0035433 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

3D MOL for HMDB0035433 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

3D SDF for HMDB0035433 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

3D-SDF for HMDB0035433 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

PDB for HMDB0035433 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

3D PDB for HMDB0035433 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

SMILES for HMDB0035433 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

INCHI for HMDB0035433 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

Structure for HMDB0035433 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

3D Structure for HMDB0035433 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra