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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:00:53 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041343

Secondary Accession Numbers

HMDB41343

Metabolite Identification

Common Name

Chinenoside III

Description

Chinenoside III belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Chinenoside III.

Structure

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


  Mrv0541 05061312352D          

 62 69  0  0  0  0            999 V2000
   -2.1971   -3.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -4.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -4.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -3.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0526   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2209   -3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5492   -3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4640   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0752    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7439   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214   -2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -3.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    0.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2039   -0.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2265    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0310   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6130   -1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -2.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 18  1  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  7  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27  6  1  0  0  0  0
 27 19  2  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
 31 28  1  0  0  0  0
 32 26  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
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 43  3  1  0  0  0  0
 43  9  1  0  0  0  0
 43 22  1  0  0  0  0
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 58 17  1  0  0  0  0
 58 40  1  0  0  0  0
 59 20  1  0  0  0  0
 59 42  1  0  0  0  0
 60 27  1  0  0  0  0
 60 28  1  0  0  0  0
 61 29  1  0  0  0  0
 61 41  1  0  0  0  0
 62 30  1  0  0  0  0
 62 42  1  0  0  0  0
M  END

HMDB0041343
     RDKit          3D
Chinenoside III
132139  0  0  0  0  0  0  0  0999 V2000
   -4.5373   -3.7670    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -2.3609    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -1.3220    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -1.4458    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -1.0730    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215    0.3109    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576    1.3870    2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0425    0.4631    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4187    1.7058    0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8059    1.7796    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1336    1.8773   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4935    1.6709   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8410    0.1925   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1965   -0.4408   -2.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3283    2.2762   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5278    2.7071   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6188    3.4762    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4303    4.4786   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3009    2.9826    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3818    4.0278    0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -0.1438   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.3776   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    0.3245   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.5620   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -0.2493   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6609    0.8688   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    1.9222   -0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -0.3909   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.2458   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -1.0468    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0314   -1.2791   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047   -0.8712   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296   -0.3041   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    1.0957   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7431    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9486    1.9478   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9220    3.3769   -1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2311    0.1470    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312352D          

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M  END
> <DATABASE_ID>
HMDB0041343

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-6-27-19(2)31-28(60-27)13-23-21-12-25(46)24-11-20(7-9-43(24,3)22(21)8-10-44(23,31)4)59-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)26(47)16-57-40/h18,20-24,26,28-42,45,47-55H,5-17H2,1-4H3

> <INCHI_KEY>
ZKCRBHUUXPULDX-UHFFFAOYSA-N

> <FORMULA>
C44H70O18

> <MOLECULAR_WEIGHT>
887.0158

> <EXACT_MASS>
886.456215436

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
96.00318154255645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.3553730923333303

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20282498512516

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757818226514678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377298756638

> <JCHEM_POLAR_SURFACE_AREA>
283.98

> <JCHEM_REFRACTIVITY>
214.54160000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041343
     RDKit          3D
Chinenoside III
132139  0  0  0  0  0  0  0  0999 V2000
   -4.5373   -3.7670    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -2.3609    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -1.3220    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -1.4458    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -1.0730    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215    0.3109    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576    1.3870    2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8059    1.7796    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1336    1.8773   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.101  -6.986   0.000  0.00  0.00           C+0
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HETATM   42  C   UNK     0      14.227  -3.971   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.016  -5.890   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.424  -6.399   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.350   1.641   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.341  -1.829   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      24.647  -0.133   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.823   2.349   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.322  -0.155   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.082   0.260   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -11.258  -3.089   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.021  -0.079   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      19.762   2.009   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.184  -5.366   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.784  -2.900   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.175  -4.709   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      20.968  -1.883   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.525  -0.811   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.608  -5.382   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.031  -4.590   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.744  -2.103   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.757  -3.802   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5    6   18                                                       
CONECT    6    5   27                                                       
CONECT    7    9   20                                                       
CONECT    8   10   22                                                       
CONECT    9    7   43                                                       
CONECT   10    8   44                                                       
CONECT   11   20   24                                                       
CONECT   12   21   25                                                       
CONECT   13   23   28                                                       
CONECT   14   29   45                                                       
CONECT   15   18   56                                                       
CONECT   16   26   57                                                       
CONECT   17   30   58                                                       
CONECT   18    1    5   15                                                  
CONECT   19    2   27   31                                                  
CONECT   20    7   11   59                                                  
CONECT   21   12   22   23                                                  
CONECT   22    8   21   43                                                  
CONECT   23   13   21   44                                                  
CONECT   24   11   25   43                                                  
CONECT   25   12   24   46                                                  
CONECT   26   16   32   47                                                  
CONECT   27    6   19   60                                                  
CONECT   28   13   31   60                                                  
CONECT   29   14   33   61                                                  
CONECT   30   17   34   62                                                  
CONECT   31   19   28   44                                                  
CONECT   32   26   37   48                                                  
CONECT   33   29   35   49                                                  
CONECT   34   30   36   50                                                  
CONECT   35   33   38   51                                                  
CONECT   36   34   39   52                                                  
CONECT   37   32   40   53                                                  
CONECT   38   35   41   54                                                  
CONECT   39   36   42   55                                                  
CONECT   40   37   57   58                                                  
CONECT   41   38   56   61                                                  
CONECT   42   39   59   62                                                  
CONECT   43    3    9   22   24                                             
CONECT   44    4   10   23   31                                             
CONECT   45   14                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   15   41                                                       
CONECT   57   16   40                                                       
CONECT   58   17   40                                                       
CONECT   59   20   42                                                       
CONECT   60   27   28                                                       
CONECT   61   29   41                                                       
CONECT   62   30   42                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

COMPND    HMDB0041343
HETATM    1  C1  UNL     1      -4.537  -3.767   0.495  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.390  -2.361   0.055  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.972  -1.322   0.633  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.859  -1.446   1.819  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.276  -1.073   1.550  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.522   0.311   1.068  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.058   1.387   2.028  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.042   0.463   0.946  1.00  0.00           C  
HETATM    9  O1  UNL     1      -9.419   1.706   0.495  1.00  0.00           O  
HETATM   10  C9  UNL     1     -10.806   1.780   0.421  1.00  0.00           C  
HETATM   11  O2  UNL     1     -11.134   1.877  -0.945  1.00  0.00           O  
HETATM   12  C10 UNL     1     -12.494   1.671  -1.117  1.00  0.00           C  
HETATM   13  C11 UNL     1     -12.841   0.192  -1.187  1.00  0.00           C  
HETATM   14  O3  UNL     1     -12.197  -0.441  -2.246  1.00  0.00           O  
HETATM   15  C12 UNL     1     -13.328   2.276  -0.007  1.00  0.00           C  
HETATM   16  O4  UNL     1     -14.528   2.707  -0.540  1.00  0.00           O  
HETATM   17  C13 UNL     1     -12.619   3.476   0.612  1.00  0.00           C  
HETATM   18  O5  UNL     1     -12.430   4.479  -0.333  1.00  0.00           O  
HETATM   19  C14 UNL     1     -11.301   2.983   1.171  1.00  0.00           C  
HETATM   20  O6  UNL     1     -10.382   4.028   0.981  1.00  0.00           O  
HETATM   21  O7  UNL     1      -4.636  -0.144  -0.016  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.956  -0.378  -1.212  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.609   0.324  -1.280  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.806  -0.562  -0.403  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.392  -0.249  -0.207  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.190   0.831  -1.082  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.661   0.869  -0.969  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.246   1.922  -0.959  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.441  -0.391  -0.865  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.906  -0.246  -0.869  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.719  -1.047   0.052  1.00  0.00           C  
HETATM   32  O9  UNL     1       5.784  -1.660  -0.650  1.00  0.00           O  
HETATM   33  C24 UNL     1       7.031  -1.279  -0.172  1.00  0.00           C  
HETATM   34  O10 UNL     1       7.805  -0.871  -1.234  1.00  0.00           O  
HETATM   35  C25 UNL     1       9.030  -0.304  -0.867  1.00  0.00           C  
HETATM   36  C26 UNL     1       8.857   1.096  -0.357  1.00  0.00           C  
HETATM   37  O11 UNL     1       9.992   1.743   0.013  1.00  0.00           O  
HETATM   38  C27 UNL     1      10.949   1.948  -0.952  1.00  0.00           C  
HETATM   39  O12 UNL     1      10.922   3.377  -1.166  1.00  0.00           O  
HETATM   40  C28 UNL     1      10.791   3.969   0.076  1.00  0.00           C  
HETATM   41  C29 UNL     1      11.868   3.623   1.051  1.00  0.00           C  
HETATM   42  O13 UNL     1      12.958   4.508   0.914  1.00  0.00           O  
HETATM   43  C30 UNL     1      12.320   2.200   1.025  1.00  0.00           C  
HETATM   44  O14 UNL     1      13.616   2.148   1.569  1.00  0.00           O  
HETATM   45  C31 UNL     1      12.321   1.690  -0.420  1.00  0.00           C  
HETATM   46  O15 UNL     1      12.778   0.407  -0.496  1.00  0.00           O  
HETATM   47  C32 UNL     1       9.785  -1.217   0.049  1.00  0.00           C  
HETATM   48  O16 UNL     1       9.927  -0.602   1.280  1.00  0.00           O  
HETATM   49  C33 UNL     1       9.143  -2.588   0.143  1.00  0.00           C  
HETATM   50  O17 UNL     1       9.833  -3.287   1.136  1.00  0.00           O  
HETATM   51  C34 UNL     1       7.689  -2.524   0.451  1.00  0.00           C  
HETATM   52  O18 UNL     1       7.496  -2.505   1.821  1.00  0.00           O  
HETATM   53  C35 UNL     1       4.041  -2.182   0.762  1.00  0.00           C  
HETATM   54  C36 UNL     1       2.627  -2.434   0.420  1.00  0.00           C  
HETATM   55  C37 UNL     1       1.831  -1.172   0.268  1.00  0.00           C  
HETATM   56  C38 UNL     1       1.778  -0.418   1.550  1.00  0.00           C  
HETATM   57  C39 UNL     1       0.419  -1.523  -0.238  1.00  0.00           C  
HETATM   58  C40 UNL     1      -0.235  -2.553   0.605  1.00  0.00           C  
HETATM   59  C41 UNL     1      -1.586  -2.912   0.031  1.00  0.00           C  
HETATM   60  C42 UNL     1      -2.120  -1.932  -0.961  1.00  0.00           C  
HETATM   61  C43 UNL     1      -1.622  -2.133  -2.368  1.00  0.00           C  
HETATM   62  C44 UNL     1      -3.619  -1.871  -1.070  1.00  0.00           C  
HETATM   63  H1  UNL     1      -4.363  -3.861   1.586  1.00  0.00           H  
HETATM   64  H2  UNL     1      -3.849  -4.455  -0.027  1.00  0.00           H  
HETATM   65  H3  UNL     1      -5.563  -4.165   0.230  1.00  0.00           H  
HETATM   66  H4  UNL     1      -5.867  -2.490   2.216  1.00  0.00           H  
HETATM   67  H5  UNL     1      -5.460  -0.841   2.681  1.00  0.00           H  
HETATM   68  H6  UNL     1      -7.792  -1.776   0.863  1.00  0.00           H  
HETATM   69  H7  UNL     1      -7.825  -1.191   2.528  1.00  0.00           H  
HETATM   70  H8  UNL     1      -7.072   0.448   0.080  1.00  0.00           H  
HETATM   71  H9  UNL     1      -6.066   1.784   1.655  1.00  0.00           H  
HETATM   72  H10 UNL     1      -7.028   1.080   3.075  1.00  0.00           H  
HETATM   73  H11 UNL     1      -7.745   2.275   1.973  1.00  0.00           H  
HETATM   74  H12 UNL     1      -9.533   0.220   1.916  1.00  0.00           H  
HETATM   75  H13 UNL     1      -9.446  -0.288   0.215  1.00  0.00           H  
HETATM   76  H14 UNL     1     -11.234   0.819   0.772  1.00  0.00           H  
HETATM   77  H15 UNL     1     -12.797   2.156  -2.060  1.00  0.00           H  
HETATM   78  H16 UNL     1     -12.640  -0.306  -0.217  1.00  0.00           H  
HETATM   79  H17 UNL     1     -13.964   0.144  -1.305  1.00  0.00           H  
HETATM   80  H18 UNL     1     -12.002   0.248  -2.936  1.00  0.00           H  
HETATM   81  H19 UNL     1     -13.484   1.534   0.800  1.00  0.00           H  
HETATM   82  H20 UNL     1     -15.057   3.123   0.159  1.00  0.00           H  
HETATM   83  H21 UNL     1     -13.239   3.832   1.451  1.00  0.00           H  
HETATM   84  H22 UNL     1     -11.787   4.157  -1.016  1.00  0.00           H  
HETATM   85  H23 UNL     1     -11.400   2.728   2.245  1.00  0.00           H  
HETATM   86  H24 UNL     1      -9.736   3.777   0.278  1.00  0.00           H  
HETATM   87  H25 UNL     1      -4.566  -0.171  -2.113  1.00  0.00           H  
HETATM   88  H26 UNL     1      -2.680   1.373  -0.918  1.00  0.00           H  
HETATM   89  H27 UNL     1      -2.297   0.318  -2.341  1.00  0.00           H  
HETATM   90  H28 UNL     1      -2.337  -0.554   0.600  1.00  0.00           H  
HETATM   91  H29 UNL     1      -0.231   0.147   0.847  1.00  0.00           H  
HETATM   92  H30 UNL     1      -0.176   0.810  -2.124  1.00  0.00           H  
HETATM   93  H31 UNL     1      -0.189   1.811  -0.664  1.00  0.00           H  
HETATM   94  H32 UNL     1       2.156  -0.965  -1.802  1.00  0.00           H  
HETATM   95  H33 UNL     1       4.311  -0.371  -1.922  1.00  0.00           H  
HETATM   96  H34 UNL     1       4.123   0.852  -0.676  1.00  0.00           H  
HETATM   97  H35 UNL     1       5.245  -0.380   0.804  1.00  0.00           H  
HETATM   98  H36 UNL     1       6.890  -0.551   0.628  1.00  0.00           H  
HETATM   99  H37 UNL     1       9.616  -0.222  -1.829  1.00  0.00           H  
HETATM  100  H38 UNL     1       8.134   1.037   0.498  1.00  0.00           H  
HETATM  101  H39 UNL     1       8.291   1.641  -1.169  1.00  0.00           H  
HETATM  102  H40 UNL     1      10.742   1.514  -1.935  1.00  0.00           H  
HETATM  103  H41 UNL     1      10.795   5.074  -0.066  1.00  0.00           H  
HETATM  104  H42 UNL     1       9.814   3.709   0.514  1.00  0.00           H  
HETATM  105  H43 UNL     1      11.456   3.804   2.083  1.00  0.00           H  
HETATM  106  H44 UNL     1      13.183   4.648  -0.039  1.00  0.00           H  
HETATM  107  H45 UNL     1      11.657   1.560   1.607  1.00  0.00           H  
HETATM  108  H46 UNL     1      14.255   1.790   0.882  1.00  0.00           H  
HETATM  109  H47 UNL     1      13.063   2.327  -0.993  1.00  0.00           H  
HETATM  110  H48 UNL     1      13.030  -0.007   0.371  1.00  0.00           H  
HETATM  111  H49 UNL     1      10.832  -1.433  -0.324  1.00  0.00           H  
HETATM  112  H50 UNL     1       9.192  -0.798   1.906  1.00  0.00           H  
HETATM  113  H51 UNL     1       9.363  -3.117  -0.820  1.00  0.00           H  
HETATM  114  H52 UNL     1      10.318  -2.678   1.745  1.00  0.00           H  
HETATM  115  H53 UNL     1       7.207  -3.441   0.039  1.00  0.00           H  
HETATM  116  H54 UNL     1       6.740  -1.931   2.095  1.00  0.00           H  
HETATM  117  H55 UNL     1       4.110  -1.982   1.860  1.00  0.00           H  
HETATM  118  H56 UNL     1       4.584  -3.164   0.648  1.00  0.00           H  
HETATM  119  H57 UNL     1       2.226  -3.108   1.234  1.00  0.00           H  
HETATM  120  H58 UNL     1       2.563  -3.040  -0.519  1.00  0.00           H  
HETATM  121  H59 UNL     1       2.725  -0.545   2.157  1.00  0.00           H  
HETATM  122  H60 UNL     1       1.671   0.686   1.415  1.00  0.00           H  
HETATM  123  H61 UNL     1       0.989  -0.792   2.232  1.00  0.00           H  
HETATM  124  H62 UNL     1       0.623  -1.896  -1.270  1.00  0.00           H  
HETATM  125  H63 UNL     1       0.328  -3.511   0.665  1.00  0.00           H  
HETATM  126  H64 UNL     1      -0.402  -2.115   1.613  1.00  0.00           H  
HETATM  127  H65 UNL     1      -1.562  -3.907  -0.466  1.00  0.00           H  
HETATM  128  H66 UNL     1      -2.297  -2.941   0.886  1.00  0.00           H  
HETATM  129  H67 UNL     1      -1.063  -1.312  -2.801  1.00  0.00           H  
HETATM  130  H68 UNL     1      -2.469  -2.306  -3.107  1.00  0.00           H  
HETATM  131  H69 UNL     1      -1.076  -3.096  -2.398  1.00  0.00           H  
HETATM  132  H70 UNL     1      -3.974  -2.310  -2.048  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    3   62
CONECT    3    4   21
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7    8   70
CONECT    7   71   72   73
CONECT    8    9   74   75
CONECT    9   10
CONECT   10   11   19   76
CONECT   11   12
CONECT   12   13   15   77
CONECT   13   14   78   79
CONECT   14   80
CONECT   15   16   17   81
CONECT   16   82
CONECT   17   18   19   83
CONECT   18   84
CONECT   19   20   85
CONECT   20   86
CONECT   21   22
CONECT   22   23   62   87
CONECT   23   24   88   89
CONECT   24   25   60   90
CONECT   25   26   57   91
CONECT   26   27   92   93
CONECT   27   28   28   29
CONECT   29   30   55   94
CONECT   30   31   95   96
CONECT   31   32   53   97
CONECT   32   33
CONECT   33   34   51   98
CONECT   34   35
CONECT   35   36   47   99
CONECT   36   37  100  101
CONECT   37   38
CONECT   38   39   45  102
CONECT   39   40
CONECT   40   41  103  104
CONECT   41   42   43  105
CONECT   42  106
CONECT   43   44   45  107
CONECT   44  108
CONECT   45   46  109
CONECT   46  110
CONECT   47   48   49  111
CONECT   48  112
CONECT   49   50   51  113
CONECT   50  114
CONECT   51   52  115
CONECT   52  116
CONECT   53   54  117  118
CONECT   54   55  119  120
CONECT   55   56   57
CONECT   56  121  122  123
CONECT   57   58  124
CONECT   58   59  125  126
CONECT   59   60  127  128
CONECT   60   61   62
CONECT   61  129  130  131
CONECT   62  132
END

HMDB0041343
     RDKit          3D
Chinenoside III
132139  0  0  0  0  0  0  0  0999 V2000
   -4.5373   -3.7670    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -2.3609    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -1.3220    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -1.4458    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -1.0730    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215    0.3109    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576    1.3870    2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0425    0.4631    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4187    1.7058    0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8059    1.7796    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
26-O--Glucopyranosyl-3,26-dihydroxy-5alpha-furost-20(22)-en-6-one 3-O-arabinopyranosyl-1-6-glucopyranoside	HMDB
Chinenoside III	MeSH

Chemical Formula

C₄₄H₇₀O₁₈

Average Molecular Weight

887.0158

Monoisotopic Molecular Weight

886.456215436

IUPAC Name

7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one

Traditional Name

CAS Registry Number

172519-52-7

SMILES

CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C44H70O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-6-27-19(2)31-28(60-27)13-23-21-12-25(46)24-11-20(7-9-43(24,3)22(21)8-10-44(23,31)4)59-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)26(47)16-57-40/h18,20-24,26,28-42,45,47-55H,5-17H2,1-4H3

InChI Key

ZKCRBHUUXPULDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Diterpene glycoside
Furostane-skeleton
Diterpenoid
Oxosteroid
6-oxosteroid
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Dihydrofuran
Ketone
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041343)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0041343)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041343)

Source

Endogenous

Endogenous (HMDB: HMDB0041343)

Plant

Plant (HMDB: HMDB0041343)

Animal

Animal (HMDB: HMDB0041343)

Exogenous

Food

Food (HMDB: HMDB0041343)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Exogenous (HMDB: HMDB0041343)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041343)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041343)

Lipid metabolism pathway (HMDB: HMDB0041343)

Cellular process

Cell signaling (HMDB: HMDB0041343)

Biochemical process

Lipid transport (HMDB: HMDB0041343)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041343)

Molecular messenger

Signaling molecule (HMDB: HMDB0041343)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041343)

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	0.49 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-1.4	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	214.54 m³·mol⁻¹	ChemAxon
Polarizability	96 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	324.503	30932474
DeepCCS	[M+Na]+	298.992	30932474
AllCCS	[M+H]+	280.6	32859911
AllCCS	[M+H-H2O]+	281.0	32859911
AllCCS	[M+NH4]+	280.3	32859911
AllCCS	[M+Na]+	280.2	32859911
AllCCS	[M-H]-	264.3	32859911
AllCCS	[M+Na-2H]-	270.3	32859911
AllCCS	[M+HCOO]-	276.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.54 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1103 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	242.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3200.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	166.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	163.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	448.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	560.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	553.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	978.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	536.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1456.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	358.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	345.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	172.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chinenoside III	CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O	4242.6	Standard polar	33892256
Chinenoside III	CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O	5790.2	Standard non polar	33892256
Chinenoside III	CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O	6626.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 10V, Positive-QTOF	splash10-0173-0101291370-e926030120d83e011d59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 20V, Positive-QTOF	splash10-01tc-0204590200-49d48685696172541756	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 40V, Positive-QTOF	splash10-02e9-4634890130-ad1f7fa86ffee070f529	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 10V, Negative-QTOF	splash10-00rm-1720340490-fdf9bb0d962a3ed056a4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 20V, Negative-QTOF	splash10-02gp-2900160130-65ecbcbad7de6d26d979	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 40V, Negative-QTOF	splash10-0006-8901460000-2f19b0097a924b15c601	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 10V, Positive-QTOF	splash10-00kr-0100022490-2fdfff041ad7173c6e90	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 20V, Positive-QTOF	splash10-0a4s-1602190740-027c65cfc0132a19bc2c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 40V, Positive-QTOF	splash10-0911-5800170920-1b49e6233013a3544079	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 10V, Negative-QTOF	splash10-000i-0200000290-a9323cf3a5f521ef915a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 20V, Negative-QTOF	splash10-0lyc-9100010650-ecea38e8065b305a5757	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chinenoside III 40V, Negative-QTOF	splash10-0a4m-9000022310-b8c28c218b06a37a413e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021266

KNApSAcK ID

C00024131

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

131753113

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891551

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 Chinenoside III (HMDB0041343)

MOL for HMDB0041343 (Chinenoside III)

3D MOL for HMDB0041343 (Chinenoside III)

3D SDF for HMDB0041343 (Chinenoside III)

3D-SDF for HMDB0041343 (Chinenoside III)

PDB for HMDB0041343 (Chinenoside III)

3D PDB for HMDB0041343 (Chinenoside III)

SMILES for HMDB0041343 (Chinenoside III)

INCHI for HMDB0041343 (Chinenoside III)

Structure for HMDB0041343 (Chinenoside III)

3D Structure for HMDB0041343 (Chinenoside III)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra