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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:25:22 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036296

Secondary Accession Numbers

HMDB36296

Metabolite Identification

Common Name

Uzarigenin 3-[xylosyl-(1->2)-rhamnoside]

Description

Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 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 02241209142D          

 46 52  0  0  0  0            999 V2000
   -1.2135   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -2.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -2.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    2.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886    2.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -2.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586   -0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   -2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586   -2.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -2.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586   -0.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    2.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -0.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  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
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  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
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  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
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 37 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
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0036296
     RDKit          3D
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside]
 98104  0  0  0  0  0  0  0  0999 V2000
   -6.4458    4.1142    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795    3.7069   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923    2.8683    0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    1.9759   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    1.2227    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.2916    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    1.8482    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.9326    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.6023    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -0.4740    1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    0.2419   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -0.8617   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.5426   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -0.3903   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.8179    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.2277    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    0.2947    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -0.4861    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -1.9793    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982   -0.1654    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360   -0.6134    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -1.1577    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088   -1.4510    2.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212   -1.9838    4.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8025   -1.0538    2.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222   -0.5082    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -0.8670   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -0.9007   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.1047   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.2481   -0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -0.0567   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683    1.0976   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -0.0878   -1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -1.1410   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -1.8361    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.6441    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568   -3.2635    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9502   -2.4951    0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526   -3.4030   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -4.2919   -1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850   -2.0449   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439   -1.5574   -1.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    1.9783   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1935    1.3588   -2.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    3.2183   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2585    3.0518   -1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    4.7296    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5950    1.4053   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.6651    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -0.5891   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7119   -0.7200   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46 98  1  0
M  END


  Mrv0541 02241209142D          

 46 52  0  0  0  0            999 V2000
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    1.6383   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3491   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1288   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    2.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4971    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -0.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  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
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  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
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
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 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  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
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036296

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O12/c1-16-25(37)27(39)29(46-30-28(40)26(38)23(35)15-43-30)31(44-16)45-19-6-9-32(2)18(13-19)4-5-22-21(32)7-10-33(3)20(8-11-34(22,33)41)17-12-24(36)42-14-17/h12,16,18-23,25-31,35,37-41H,4-11,13-15H2,1-3H3

> <INCHI_KEY>
MNZAIHQSWNCDQA-UHFFFAOYSA-N

> <FORMULA>
C34H52O12

> <MOLECULAR_WEIGHT>
652.7695

> <EXACT_MASS>
652.345877128

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
70.23399282594673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
1.2029282043333351

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.127565759512233

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.18263129294785

> <JCHEM_PKA_STRONGEST_BASIC>
0.24220689832867448

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
160.961

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036296
     RDKit          3D
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside]
 98104  0  0  0  0  0  0  0  0999 V2000
   -6.4458    4.1142    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795    3.7069   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923    2.8683    0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    1.9759   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    1.2227    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.2916    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    1.8482    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.9326    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.6023    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -0.4740    1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    0.2419   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -0.8617   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.5426   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -0.3903   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.8179    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.2277    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    0.2947    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -0.4861    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -1.9793    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982   -0.1654    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360   -0.6134    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -1.1577    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088   -1.4510    2.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212   -1.9838    4.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8025   -1.0538    2.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222   -0.5082    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -0.8670   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -0.9007   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.1047   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.2481   -0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -0.0567   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683    1.0976   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -0.0878   -1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -1.1410   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -1.8361    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.6441    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568   -3.2635    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9502   -2.4951    0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526   -3.4030   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -4.2919   -1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850   -2.0449   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439   -1.5574   -1.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    1.9783   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1935    1.3588   -2.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    3.2183   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2585    3.0518   -1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    4.7296    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2736    4.5357    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736    3.1422    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    4.6678   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    2.5011   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    1.9730   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    1.2796    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    2.8810    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    2.6416    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    2.3218    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.3028    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.6505    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.4287    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    1.1423   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -0.9172   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.8605   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.4672   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    0.3185   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -1.2599    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    1.6451   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    1.3565    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    2.2517    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903    0.8968    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591   -0.4205    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -2.2697    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682   -2.4898    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -2.4681   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246    0.9341    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985   -1.3990    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4377    0.5558    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5279   -1.1465    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.8944   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382   -0.2025   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -1.9242   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056   -0.4104   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950    1.4053   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.6651    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -0.5891   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    0.9504   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7119   -0.7200   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -3.3987    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039   -1.9932    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901   -4.2603    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9474   -2.2382    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7456   -3.8384   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -5.1014   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -2.1858   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5740   -2.1097   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    2.2445   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    0.9109   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236    4.0305   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5414    2.5597   -0.5493 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  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
  4 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 32 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45  2  1  0
 31  6  1  0
 41 34  1  0
 15  9  1  0
 29 18  1  0
 29 14  1  0
 26 21  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  4 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 22 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  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      -2.265  -2.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.265  -3.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.933  -4.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.396  -3.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.396  -2.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.933  -1.632   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.729  -4.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.058  -3.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.058  -2.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.729  -1.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.385  -1.632   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.385  -0.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.058   0.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.729  -0.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.840  -2.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.736  -0.865   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.840   0.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.238   1.858   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.678   2.402   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.604   3.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.117   4.345   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.271   3.057   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.939   4.710   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.385  -3.172   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.385   1.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.396  -0.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.600  -4.710   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.935  -3.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.935  -2.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.269  -1.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.604  -2.400   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.604  -3.940   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.269  -4.710   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.939  -4.710   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.939  -1.630   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.269  -0.090   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.600  -1.630   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.600  -0.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.263   0.680   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.263   2.223   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.600   2.995   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.940   2.223   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.940   0.680   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.600   4.535   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.928   2.993   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.928  -0.090   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   25                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   18   21                                                       
CONECT   23   20                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26    5                                                            
CONECT   27    2   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   28   32                                                       
CONECT   34   32                                                            
CONECT   35   31                                                            
CONECT   36   30                                                            
CONECT   37   29   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   38   42                                                       
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

COMPND    HMDB0036296
HETATM    1  C1  UNL     1      -6.446   4.114   0.775  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.279   3.707  -0.141  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.492   2.868   0.589  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.746   1.976  -0.141  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.935   1.223   0.662  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.616   1.292   0.297  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.811   1.848   1.427  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.660   1.933   1.142  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.236   0.602   0.652  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.087  -0.474   1.688  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.390   0.242  -0.549  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.939  -0.862  -1.374  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.360  -0.543  -1.806  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.172  -0.390  -0.569  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.643   0.818   0.213  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.585   1.228   1.295  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.679   0.295   1.625  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.292  -0.486   0.554  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.186  -1.979   0.763  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.698  -0.165   0.160  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.736  -0.613   1.109  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.518  -1.158   2.273  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.809  -1.451   2.888  1.00  0.00           C  
HETATM   24  O3  UNL     1       9.021  -1.984   4.023  1.00  0.00           O  
HETATM   25  O4  UNL     1       9.802  -1.054   2.032  1.00  0.00           O  
HETATM   26  C22 UNL     1       9.222  -0.508   0.875  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.798  -0.867  -1.199  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.373  -0.901  -1.741  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.609  -0.105  -0.782  1.00  0.00           C  
HETATM   30  O5  UNL     1       4.852   1.248  -0.992  1.00  0.00           O  
HETATM   31  C26 UNL     1      -1.009  -0.057  -0.067  1.00  0.00           C  
HETATM   32  C27 UNL     1      -4.768   1.098  -0.878  1.00  0.00           C  
HETATM   33  O6  UNL     1      -4.226  -0.088  -1.286  1.00  0.00           O  
HETATM   34  C28 UNL     1      -4.913  -1.141  -0.700  1.00  0.00           C  
HETATM   35  O7  UNL     1      -3.989  -1.836   0.081  1.00  0.00           O  
HETATM   36  C29 UNL     1      -4.617  -2.644   1.026  1.00  0.00           C  
HETATM   37  C30 UNL     1      -5.857  -3.263   0.447  1.00  0.00           C  
HETATM   38  O8  UNL     1      -6.950  -2.495   0.807  1.00  0.00           O  
HETATM   39  C31 UNL     1      -5.753  -3.403  -1.060  1.00  0.00           C  
HETATM   40  O9  UNL     1      -4.757  -4.292  -1.411  1.00  0.00           O  
HETATM   41  C32 UNL     1      -5.585  -2.045  -1.703  1.00  0.00           C  
HETATM   42  O10 UNL     1      -6.844  -1.557  -1.985  1.00  0.00           O  
HETATM   43  C33 UNL     1      -5.286   1.978  -1.984  1.00  0.00           C  
HETATM   44  O11 UNL     1      -6.194   1.359  -2.809  1.00  0.00           O  
HETATM   45  C34 UNL     1      -5.854   3.218  -1.402  1.00  0.00           C  
HETATM   46  O12 UNL     1      -7.259   3.052  -1.340  1.00  0.00           O  
HETATM   47  H1  UNL     1      -6.069   4.730   1.598  1.00  0.00           H  
HETATM   48  H2  UNL     1      -7.274   4.536   0.205  1.00  0.00           H  
HETATM   49  H3  UNL     1      -6.774   3.142   1.249  1.00  0.00           H  
HETATM   50  H4  UNL     1      -4.700   4.668  -0.276  1.00  0.00           H  
HETATM   51  H5  UNL     1      -3.163   2.501  -0.947  1.00  0.00           H  
HETATM   52  H6  UNL     1      -1.547   1.973  -0.590  1.00  0.00           H  
HETATM   53  H7  UNL     1      -1.032   1.280   2.354  1.00  0.00           H  
HETATM   54  H8  UNL     1      -1.163   2.881   1.618  1.00  0.00           H  
HETATM   55  H9  UNL     1       0.821   2.642   0.305  1.00  0.00           H  
HETATM   56  H10 UNL     1       1.155   2.322   2.027  1.00  0.00           H  
HETATM   57  H11 UNL     1       0.251  -0.303   2.397  1.00  0.00           H  
HETATM   58  H12 UNL     1       1.982  -0.651   2.287  1.00  0.00           H  
HETATM   59  H13 UNL     1       0.868  -1.429   1.147  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.292   1.142  -1.226  1.00  0.00           H  
HETATM   61  H15 UNL     1       0.344  -0.917  -2.311  1.00  0.00           H  
HETATM   62  H16 UNL     1       0.876  -1.861  -0.911  1.00  0.00           H  
HETATM   63  H17 UNL     1       2.708  -1.467  -2.355  1.00  0.00           H  
HETATM   64  H18 UNL     1       2.373   0.319  -2.476  1.00  0.00           H  
HETATM   65  H19 UNL     1       2.955  -1.260   0.087  1.00  0.00           H  
HETATM   66  H20 UNL     1       2.615   1.645  -0.551  1.00  0.00           H  
HETATM   67  H21 UNL     1       2.970   1.356   2.235  1.00  0.00           H  
HETATM   68  H22 UNL     1       4.010   2.252   1.112  1.00  0.00           H  
HETATM   69  H23 UNL     1       5.490   0.897   2.135  1.00  0.00           H  
HETATM   70  H24 UNL     1       4.359  -0.421   2.441  1.00  0.00           H  
HETATM   71  H25 UNL     1       4.692  -2.270   1.706  1.00  0.00           H  
HETATM   72  H26 UNL     1       6.168  -2.490   0.729  1.00  0.00           H  
HETATM   73  H27 UNL     1       4.585  -2.468  -0.037  1.00  0.00           H  
HETATM   74  H28 UNL     1       6.825   0.934   0.040  1.00  0.00           H  
HETATM   75  H29 UNL     1       6.598  -1.399   2.807  1.00  0.00           H  
HETATM   76  H30 UNL     1       9.438   0.556   0.729  1.00  0.00           H  
HETATM   77  H31 UNL     1       9.528  -1.146   0.022  1.00  0.00           H  
HETATM   78  H32 UNL     1       7.144  -1.894  -1.126  1.00  0.00           H  
HETATM   79  H33 UNL     1       7.438  -0.202  -1.819  1.00  0.00           H  
HETATM   80  H34 UNL     1       5.021  -1.924  -1.944  1.00  0.00           H  
HETATM   81  H35 UNL     1       5.406  -0.410  -2.759  1.00  0.00           H  
HETATM   82  H36 UNL     1       5.595   1.405  -1.647  1.00  0.00           H  
HETATM   83  H37 UNL     1      -1.034  -0.665   0.860  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.560  -0.589  -0.843  1.00  0.00           H  
HETATM   85  H39 UNL     1      -5.637   0.950  -0.171  1.00  0.00           H  
HETATM   86  H40 UNL     1      -5.712  -0.720  -0.064  1.00  0.00           H  
HETATM   87  H41 UNL     1      -3.876  -3.399   1.361  1.00  0.00           H  
HETATM   88  H42 UNL     1      -4.904  -1.993   1.874  1.00  0.00           H  
HETATM   89  H43 UNL     1      -5.990  -4.260   0.931  1.00  0.00           H  
HETATM   90  H44 UNL     1      -6.947  -2.238   1.756  1.00  0.00           H  
HETATM   91  H45 UNL     1      -6.746  -3.838  -1.379  1.00  0.00           H  
HETATM   92  H46 UNL     1      -4.888  -5.101  -0.836  1.00  0.00           H  
HETATM   93  H47 UNL     1      -4.959  -2.186  -2.607  1.00  0.00           H  
HETATM   94  H48 UNL     1      -7.574  -2.110  -1.663  1.00  0.00           H  
HETATM   95  H49 UNL     1      -4.400   2.244  -2.628  1.00  0.00           H  
HETATM   96  H50 UNL     1      -5.775   0.911  -3.605  1.00  0.00           H  
HETATM   97  H51 UNL     1      -5.724   4.031  -2.179  1.00  0.00           H  
HETATM   98  H52 UNL     1      -7.541   2.560  -0.549  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   45   50
CONECT    3    4
CONECT    4    5   32   51
CONECT    5    6
CONECT    6    7   31   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   11   15
CONECT   10   57   58   59
CONECT   11   12   31   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   29   65
CONECT   15   16   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   20   29
CONECT   19   71   72   73
CONECT   20   21   27   74
CONECT   21   22   22   26
CONECT   22   23   75
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   76   77
CONECT   27   28   78   79
CONECT   28   29   80   81
CONECT   29   30
CONECT   30   82
CONECT   31   83   84
CONECT   32   33   43   85
CONECT   33   34
CONECT   34   35   41   86
CONECT   35   36
CONECT   36   37   87   88
CONECT   37   38   39   89
CONECT   38   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   93
CONECT   42   94
CONECT   43   44   45   95
CONECT   44   96
CONECT   45   46   97
CONECT   46   98
END

HMDB0036296
     RDKit          3D
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside]
 98104  0  0  0  0  0  0  0  0999 V2000
   -6.4458    4.1142    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795    3.7069   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923    2.8683    0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    1.9759   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    1.2227    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.2916    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    1.8482    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2361    0.6023    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -0.4740    1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6433    0.8179    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.2277    1.2947 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

Not Available

Chemical Formula

C₃₄H₅₂O₁₂

Average Molecular Weight

652.7695

Monoisotopic Molecular Weight

652.345877128

IUPAC Name

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

Traditional Name

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

CAS Registry Number

255861-29-1

SMILES

CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C34H52O12/c1-16-25(37)27(39)29(46-30-28(40)26(38)23(35)15-43-30)31(44-16)45-19-6-9-32(2)18(13-19)4-5-22-21(32)7-10-33(3)20(8-11-34(22,33)41)17-12-24(36)42-14-17/h12,16,18-23,25-31,35,37-41H,4-11,13-15H2,1-3H3

InChI Key

MNZAIHQSWNCDQA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036296)

Biofluid or Excreta

Urine (HMDB: HMDB0036296)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036296)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036296)

Source

Endogenous

Endogenous (HMDB: HMDB0036296)

Plant

Plant (HMDB: HMDB0036296)

Animal

Animal (HMDB: HMDB0036296)

Exogenous

Food

Food (HMDB: HMDB0036296)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036296)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036296)

Cellular process

Cell signaling (HMDB: HMDB0036296)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036296)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036296)

Nutrient

Nutrient (HMDB: HMDB0036296)

Molecular messenger

Signaling molecule (HMDB: HMDB0036296)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036296)

Emulsifier (HMDB: HMDB0036296)

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	0.32 g/L	ALOGPS
logP	0.26	ALOGPS
logP	1.2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	160.96 m³·mol⁻¹	ChemAxon
Polarizability	70.23 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	245.548	31661259
DarkChem	[M-H]-	229.453	31661259
DeepCCS	[M-2H]-	270.335	30932474
DeepCCS	[M+Na]+	245.399	30932474
AllCCS	[M+H]+	246.8	32859911
AllCCS	[M+H-H2O]+	246.2	32859911
AllCCS	[M+NH4]+	247.2	32859911
AllCCS	[M+Na]+	247.4	32859911
AllCCS	[M-H]-	226.9	32859911
AllCCS	[M+Na-2H]-	230.6	32859911
AllCCS	[M+HCOO]-	234.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside]	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	3728.9	Standard polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside]	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	4768.8	Standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside]	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5632.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TMS,isomer #1	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5424.3	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5439.6	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5425.7	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5409.4	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TMS,isomer #5	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5427.1	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TMS,isomer #6	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5426.2	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #1	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5337.4	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #10	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5339.7	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #11	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5344.9	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #12	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5348.4	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #13	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5340.2	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #14	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5346.8	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #15	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5382.4	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5300.1	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5288.4	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5337.7	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #5	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5336.0	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #6	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5362.6	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #7	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5349.5	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #8	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5370.6	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TMS,isomer #9	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5374.6	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #1	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5152.9	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #10	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5205.2	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #11	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5246.4	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #12	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5216.2	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #13	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5222.9	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #14	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5205.2	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #15	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5208.1	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #16	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5263.2	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #17	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5197.9	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #18	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5200.7	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #19	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5218.0	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5136.8	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #20	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5236.2	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5176.1	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5175.3	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #5	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5123.9	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #6	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5119.1	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #7	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5119.9	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #8	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5133.3	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],3TMS,isomer #9	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5134.8	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TBDMS,isomer #1	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5627.5	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TBDMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	5647.7	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TBDMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5636.5	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TBDMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5621.2	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TBDMS,isomer #5	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5642.0	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],1TBDMS,isomer #6	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5641.3	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #1	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	5748.9	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #10	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5730.7	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #11	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5746.2	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #12	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5737.0	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #13	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5743.0	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #14	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5731.0	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #15	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5775.6	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5715.9	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5703.8	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5749.9	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #5	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5736.0	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #6	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5759.8	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #7	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5731.1	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #8	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5769.5	Semi standard non polar	33892256
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside],2TBDMS,isomer #9	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5762.1	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 - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] GC-MS (TMS_3_4) - 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 - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 10V, Positive-QTOF	splash10-0zi9-0109275000-7ae3365604babc9ec2f3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 20V, Positive-QTOF	splash10-0kdi-0209030000-37fb3604d530b7f269de	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 40V, Positive-QTOF	splash10-056s-0309000000-579d9edd365cbd182fd4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 10V, Negative-QTOF	splash10-0zfr-1518279000-a561a894aa8f3fdb23d8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 20V, Negative-QTOF	splash10-0kna-1609131000-13fa01d3117ad784936a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 40V, Negative-QTOF	splash10-006x-5209100000-2ba9325d8c2d0a57b95a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 10V, Positive-QTOF	splash10-0ug0-0133009000-4f2c9389c497843364a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 20V, Positive-QTOF	splash10-0kmr-1579457000-0a8d1c47c0402a3d0e51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 40V, Positive-QTOF	splash10-00yl-9610110000-a885e00603490d89da35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 10V, Negative-QTOF	splash10-0udi-0002019000-9fae4a55488989538883	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 20V, Negative-QTOF	splash10-0pb9-9304075000-a32060280d6c69a995c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] 40V, Negative-QTOF	splash10-001l-5902220000-fb7db5ca5d3a66602fe3	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015163

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

131751947

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 Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] (HMDB0036296)

MOL for HMDB0036296 (Uzarigenin 3-[xylosyl-(1->2)-rhamnoside])

3D MOL for HMDB0036296 (Uzarigenin 3-[xylosyl-(1->2)-rhamnoside])

3D SDF for HMDB0036296 (Uzarigenin 3-[xylosyl-(1->2)-rhamnoside])

3D-SDF for HMDB0036296 (Uzarigenin 3-[xylosyl-(1->2)-rhamnoside])

PDB for HMDB0036296 (Uzarigenin 3-[xylosyl-(1->2)-rhamnoside])

3D PDB for HMDB0036296 (Uzarigenin 3-[xylosyl-(1->2)-rhamnoside])

SMILES for HMDB0036296 (Uzarigenin 3-[xylosyl-(1->2)-rhamnoside])

INCHI for HMDB0036296 (Uzarigenin 3-[xylosyl-(1->2)-rhamnoside])

Structure for HMDB0036296 (Uzarigenin 3-[xylosyl-(1->2)-rhamnoside])

3D Structure for HMDB0036296 (Uzarigenin 3-[xylosyl-(1->2)-rhamnoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra