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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:18:56 UTC

Update Date

2022-03-07 02:54:50 UTC

HMDB ID

HMDB0036255

Secondary Accession Numbers

HMDB36255

Metabolite Identification

Common Name

Gladiatoside C1

Description

Gladiatoside C1 belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Gladiatoside C1 has been detected, but not quantified in, pulses. This could make gladiatoside C1 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gladiatoside C1.

Structure

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


  Mrv0541 05061308582D          

 41 45  0  0  0  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
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 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0036255
     RDKit          3D
Gladiatoside C1
 67 71  0  0  0  0  0  0  0  0999 V2000
    6.1858    2.8674    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    1.4836    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835    0.6107    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561    1.0338    1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192    0.1500    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -1.1943    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -1.6357    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -0.7343    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -1.2008    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -2.4252    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -0.3265   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.6953   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.1093   -2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -0.9333   -3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    0.1402   -2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    1.1372   -3.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8939   -0.2620   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8238   -0.9052   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5281   -1.2576    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 67  1  0
M  END


  Mrv0541 05061308582D          

 41 45  0  0  0  0            999 V2000
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 17  5  2  0  0  0  0
 18 11  1  0  0  0  0
 19  6  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  2  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 26 14  1  0  0  0  0
 26 24  2  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 17  1  0  0  0  0
 29 25  1  0  0  0  0
 30 15  1  0  0  0  0
 31 18  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 28  2  0  0  0  0
 37  2  1  0  0  0  0
 37 19  1  0  0  0  0
 38 13  1  0  0  0  0
 38 29  1  0  0  0  0
 39 16  1  0  0  0  0
 39 29  1  0  0  0  0
 40 20  1  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036255

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O12/c1-13-22(32)27(41-28(36)17-5-3-4-6-19(17)37-2)25(35)29(38-13)39-16-11-18(31)21-20(12-16)40-26(24(34)23(21)33)14-7-9-15(30)10-8-14/h3-13,22,25,27,29-32,34-35H,1-2H3

> <INCHI_KEY>
NEPVCTKYHYAHAZ-UHFFFAOYSA-N

> <FORMULA>
C29H26O12

> <MOLECULAR_WEIGHT>
566.5095

> <EXACT_MASS>
566.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
56.9403439784766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.5763352419999994

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737746587314016

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005601588980198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627271159351042

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999994

> <JCHEM_REFRACTIVITY>
141.7672

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036255
     RDKit          3D
Gladiatoside C1
 67 71  0  0  0  0  0  0  0  0999 V2000
    6.1858    2.8674    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    1.4836    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835    0.6107    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561    1.0338    1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192    0.1500    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -1.1943    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -1.6357    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -0.7343    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -1.2008    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -2.4252    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -0.3265   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.6953   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.1093   -2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -0.9333   -3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    0.1402   -2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    1.1372   -3.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.6961   -1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.2620   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    0.1769   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -0.1664   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.9052   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -1.2278   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -1.9804   -2.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078   -0.8585   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997   -1.2024   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749   -1.8746   -2.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -0.7913   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8456   -1.1497   -0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1821   -0.0615    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1950    0.3945    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5318    0.3494    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4762    0.7433    2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9856    1.1947    3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8543    1.5960    4.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6249    1.2607    3.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.8683    2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985    0.2349    0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -0.1242    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    0.2151    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.4301    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -1.5550    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396    3.2807    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525    3.0997    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    3.3584    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3163    2.1147    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    0.4643    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517   -1.9031    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393   -2.6902    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -1.8214   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.8702   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -1.8750   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -0.7705   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.0687   -4.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    1.0136   -4.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    2.1449   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -1.2440   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -1.2510   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -2.2675   -3.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0340   -1.6880   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9428    0.0197    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5368    0.6793    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8478    1.5833    4.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2680    1.6270    4.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6690    0.9297    3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    0.7940    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    0.4116    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -1.2576    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  2  0
 18 40  1  0
 40 41  1  0
  8  3  1  0
 40 12  1  0
 39 20  1  0
 38 24  1  0
 36 30  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 21 57  1  0
 23 58  1  0
 28 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   37                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   17                                                       
CONECT    6    4   19                                                       
CONECT    7    9   14                                                       
CONECT    8   10   14                                                       
CONECT    9    7   15                                                       
CONECT   10    8   15                                                       
CONECT   11   16   18                                                       
CONECT   12   16   20                                                       
CONECT   13    1   22   38                                                  
CONECT   14    7    8   26                                                  
CONECT   15    9   10   30                                                  
CONECT   16   11   12   39                                                  
CONECT   17    5   19   28                                                  
CONECT   18   11   21   31                                                  
CONECT   19    6   17   37                                                  
CONECT   20   12   21   40                                                  
CONECT   21   18   20   23                                                  
CONECT   22   13   27   32                                                  
CONECT   23   21   24   33                                                  
CONECT   24   23   26   34                                                  
CONECT   25   27   29   35                                                  
CONECT   26   14   24   40                                                  
CONECT   27   22   25   41                                                  
CONECT   28   17   36   41                                                  
CONECT   29   25   38   39                                                  
CONECT   30   15                                                            
CONECT   31   18                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   28                                                            
CONECT   37    2   19                                                       
CONECT   38   13   29                                                       
CONECT   39   16   29                                                       
CONECT   40   20   26                                                       
CONECT   41   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0036255
HETATM    1  C1  UNL     1       6.186   2.867   0.907  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.004   1.484   0.721  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.984   0.611   1.133  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.156   1.034   1.735  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.119   0.150   2.139  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.897  -1.194   1.932  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.708  -1.636   1.322  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.750  -0.734   0.921  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.526  -1.201   0.272  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.332  -2.425   0.071  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.547  -0.326  -0.142  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.327  -0.695  -0.798  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.294  -0.109  -2.152  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.984  -0.933  -3.088  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.957   0.140  -2.727  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.077   1.137  -3.862  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.068   0.696  -1.790  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.894  -0.262  -0.754  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.222   0.177  -0.031  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.536  -0.166  -0.328  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.824  -0.905  -1.459  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.144  -1.228  -1.731  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.469  -1.980  -2.876  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.208  -0.859  -0.939  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.500  -1.202  -1.254  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.775  -1.875  -2.280  1.00  0.00           O  
HETATM   27  C19 UNL     1      -6.527  -0.791  -0.406  1.00  0.00           C  
HETATM   28  O9  UNL     1      -7.846  -1.150  -0.733  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.182  -0.062   0.704  1.00  0.00           C  
HETATM   30  C21 UNL     1      -7.195   0.394   1.644  1.00  0.00           C  
HETATM   31  C22 UNL     1      -8.532   0.349   1.457  1.00  0.00           C  
HETATM   32  C23 UNL     1      -9.476   0.743   2.427  1.00  0.00           C  
HETATM   33  C24 UNL     1      -8.986   1.195   3.619  1.00  0.00           C  
HETATM   34  O10 UNL     1      -9.854   1.596   4.617  1.00  0.00           O  
HETATM   35  C25 UNL     1      -7.625   1.261   3.857  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.735   0.868   2.887  1.00  0.00           C  
HETATM   37  O11 UNL     1      -4.899   0.235   0.945  1.00  0.00           O  
HETATM   38  C27 UNL     1      -3.908  -0.124   0.184  1.00  0.00           C  
HETATM   39  C28 UNL     1      -2.588   0.215   0.480  1.00  0.00           C  
HETATM   40  C29 UNL     1       2.142  -0.430   0.044  1.00  0.00           C  
HETATM   41  O12 UNL     1       1.877  -1.555   0.898  1.00  0.00           O  
HETATM   42  H1  UNL     1       7.040   3.281   0.318  1.00  0.00           H  
HETATM   43  H2  UNL     1       6.353   3.100   1.996  1.00  0.00           H  
HETATM   44  H3  UNL     1       5.240   3.358   0.575  1.00  0.00           H  
HETATM   45  H4  UNL     1       8.316   2.115   1.891  1.00  0.00           H  
HETATM   46  H5  UNL     1      10.057   0.464   2.616  1.00  0.00           H  
HETATM   47  H6  UNL     1       9.652  -1.903   2.248  1.00  0.00           H  
HETATM   48  H7  UNL     1       7.539  -2.690   1.160  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.395  -1.821  -0.899  1.00  0.00           H  
HETATM   50  H9  UNL     1       3.849   0.870  -2.152  1.00  0.00           H  
HETATM   51  H10 UNL     1       3.842  -1.875  -2.768  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.468  -0.771  -3.147  1.00  0.00           H  
HETATM   53  H12 UNL     1       3.097   1.069  -4.318  1.00  0.00           H  
HETATM   54  H13 UNL     1       1.279   1.014  -4.609  1.00  0.00           H  
HETATM   55  H14 UNL     1       2.069   2.145  -3.362  1.00  0.00           H  
HETATM   56  H15 UNL     1       0.646  -1.244  -1.237  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.069  -1.251  -2.158  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.718  -2.267  -3.491  1.00  0.00           H  
HETATM   59  H18 UNL     1      -8.034  -1.688  -1.560  1.00  0.00           H  
HETATM   60  H19 UNL     1      -8.943   0.020   0.520  1.00  0.00           H  
HETATM   61  H20 UNL     1     -10.537   0.679   2.218  1.00  0.00           H  
HETATM   62  H21 UNL     1     -10.848   1.583   4.543  1.00  0.00           H  
HETATM   63  H22 UNL     1      -7.268   1.627   4.828  1.00  0.00           H  
HETATM   64  H23 UNL     1      -5.669   0.930   3.091  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.372   0.794   1.368  1.00  0.00           H  
HETATM   66  H25 UNL     1       2.287   0.412   0.766  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.528  -1.258   1.767  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   45
CONECT    5    6    6   46
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   40   49
CONECT   13   14   15   50
CONECT   14   51
CONECT   15   16   17   52
CONECT   16   53   54   55
CONECT   17   18
CONECT   18   19   40   56
CONECT   19   20
CONECT   20   21   21   39
CONECT   21   22   57
CONECT   22   23   24   24
CONECT   23   58
CONECT   24   25   38
CONECT   25   26   26   27
CONECT   27   28   29   29
CONECT   28   59
CONECT   29   30   37
CONECT   30   31   31   36
CONECT   31   32   60
CONECT   32   33   33   61
CONECT   33   34   35
CONECT   34   62
CONECT   35   36   36   63
CONECT   36   64
CONECT   37   38
CONECT   38   39   39
CONECT   39   65
CONECT   40   41   66
CONECT   41   67
END

HMDB0036255
     RDKit          3D
Gladiatoside C1
 67 71  0  0  0  0  0  0  0  0999 V2000
    6.1858    2.8674    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    1.4836    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835    0.6107    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561    1.0338    1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192    0.1500    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -1.1943    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -1.6357    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -0.7343    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -1.2008    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -2.4252    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -0.3265   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.6953   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.1093   -2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -0.9333   -3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    0.1402   -2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    1.1372   -3.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.6961   -1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.2620   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    0.1769   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -0.1664   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.9052   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -1.2278   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -1.9804   -2.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078   -0.8585   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997   -1.2024   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749   -1.8746   -2.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -0.7913   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8456   -1.1497   -0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1821   -0.0615    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1950    0.3945    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5318    0.3494    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4762    0.7433    2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9856    1.1947    3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8543    1.5960    4.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6249    1.2607    3.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.8683    2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985    0.2349    0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -0.1242    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    0.2151    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.4301    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -1.5550    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396    3.2807    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525    3.0997    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    3.3584    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3163    2.1147    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    0.4643    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517   -1.9031    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393   -2.6902    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -1.8214   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.8702   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -1.8750   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -0.7705   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.0687   -4.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    1.0136   -4.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    2.1449   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -1.2440   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -1.2510   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -2.2675   -3.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0340   -1.6880   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9428    0.0197    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5368    0.6793    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8478    1.5833    4.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2680    1.6270    4.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6690    0.9297    3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    0.7940    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    0.4116    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -1.2576    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  2  0
 18 40  1  0
 40 41  1  0
  8  3  1  0
 40 12  1  0
 39 20  1  0
 38 24  1  0
 36 30  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 21 57  1  0
 23 58  1  0
 28 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoic acid	HMDB

Chemical Formula

C₂₉H₂₆O₁₂

Average Molecular Weight

566.5095

Monoisotopic Molecular Weight

566.142426296

IUPAC Name

2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate

Traditional Name

2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O

InChI Identifier

InChI=1S/C29H26O12/c1-13-22(32)27(41-28(36)17-5-3-4-6-19(17)37-2)25(35)29(38-13)39-16-11-18(31)21-20(12-16)40-26(24(34)23(21)33)14-7-9-15(30)10-8-14/h3-13,22,25,27,29-32,34-35H,1-2H3

InChI Key

NEPVCTKYHYAHAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3-hydroxyflavone
3-hydroxyflavonoid
Hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
5-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
O-methoxybenzoic acid or derivatives
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036255)

Membrane (HMDB: HMDB0036255)
Cell membrane (HMDB: HMDB0036255)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036255)

Source

Exogenous

Food

Food (HMDB: HMDB0036255)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0036255)
Fabaceae (HMDB: HMDB0036255)

Not Available

Nutrient (HMDB: HMDB0036255)

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	0.11 g/L	ALOGPS
logP	2.98	ALOGPS
logP	3.58	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.77 m³·mol⁻¹	ChemAxon
Polarizability	56.94 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	228.839	31661259
DarkChem	[M-H]-	224.719	31661259
DeepCCS	[M+H]+	224.184	30932474
DeepCCS	[M-H]-	221.788	30932474
DeepCCS	[M-2H]-	254.963	30932474
DeepCCS	[M+Na]+	230.112	30932474
AllCCS	[M+H]+	231.1	32859911
AllCCS	[M+H-H2O]+	229.5	32859911
AllCCS	[M+NH4]+	232.6	32859911
AllCCS	[M+Na]+	233.0	32859911
AllCCS	[M-H]-	223.9	32859911
AllCCS	[M+Na-2H]-	225.2	32859911
AllCCS	[M+HCOO]-	226.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gladiatoside C1	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O	5920.0	Standard polar	33892256
Gladiatoside C1	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O	4521.1	Standard non polar	33892256
Gladiatoside C1	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O	5124.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gladiatoside C1,1TMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C	4941.9	Semi standard non polar	33892256
Gladiatoside C1,1TMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	4923.5	Semi standard non polar	33892256
Gladiatoside C1,1TMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	4891.1	Semi standard non polar	33892256
Gladiatoside C1,1TMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O	4926.4	Semi standard non polar	33892256
Gladiatoside C1,1TMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	4942.4	Semi standard non polar	33892256
Gladiatoside C1,2TMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(O[Si](C)(C)C)C(C)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	4787.5	Semi standard non polar	33892256
Gladiatoside C1,2TMS,isomer #10	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C	4750.9	Semi standard non polar	33892256
Gladiatoside C1,2TMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C	4743.1	Semi standard non polar	33892256
Gladiatoside C1,2TMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C	4717.8	Semi standard non polar	33892256
Gladiatoside C1,2TMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C	4751.8	Semi standard non polar	33892256
Gladiatoside C1,2TMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	4711.2	Semi standard non polar	33892256
Gladiatoside C1,2TMS,isomer #6	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O	4762.2	Semi standard non polar	33892256
Gladiatoside C1,2TMS,isomer #7	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	4734.5	Semi standard non polar	33892256
Gladiatoside C1,2TMS,isomer #8	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O	4690.3	Semi standard non polar	33892256
Gladiatoside C1,2TMS,isomer #9	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	4716.5	Semi standard non polar	33892256
Gladiatoside C1,3TMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(O[Si](C)(C)C)C(C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	4622.9	Semi standard non polar	33892256
Gladiatoside C1,3TMS,isomer #10	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C	4584.1	Semi standard non polar	33892256
Gladiatoside C1,3TMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(O[Si](C)(C)C)C(C)OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	4624.3	Semi standard non polar	33892256
Gladiatoside C1,3TMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(O[Si](C)(C)C)C(C)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C	4655.5	Semi standard non polar	33892256
Gladiatoside C1,3TMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C	4582.1	Semi standard non polar	33892256
Gladiatoside C1,3TMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C	4618.4	Semi standard non polar	33892256
Gladiatoside C1,3TMS,isomer #6	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C	4591.9	Semi standard non polar	33892256
Gladiatoside C1,3TMS,isomer #7	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O	4641.1	Semi standard non polar	33892256
Gladiatoside C1,3TMS,isomer #8	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	4571.3	Semi standard non polar	33892256
Gladiatoside C1,3TMS,isomer #9	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C	4610.0	Semi standard non polar	33892256
Gladiatoside C1,4TMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(O[Si](C)(C)C)C(C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	4513.5	Semi standard non polar	33892256
Gladiatoside C1,4TMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(O[Si](C)(C)C)C(C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C	4554.4	Semi standard non polar	33892256
Gladiatoside C1,4TMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(O[Si](C)(C)C)C(C)OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C	4540.6	Semi standard non polar	33892256
Gladiatoside C1,4TMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C	4566.0	Semi standard non polar	33892256
Gladiatoside C1,4TMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C	4547.6	Semi standard non polar	33892256
Gladiatoside C1,1TBDMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C(C)(C)C	5195.2	Semi standard non polar	33892256
Gladiatoside C1,1TBDMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5158.5	Semi standard non polar	33892256
Gladiatoside C1,1TBDMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5136.5	Semi standard non polar	33892256
Gladiatoside C1,1TBDMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C1O	5171.5	Semi standard non polar	33892256
Gladiatoside C1,1TBDMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	5194.4	Semi standard non polar	33892256
Gladiatoside C1,2TBDMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	5234.0	Semi standard non polar	33892256
Gladiatoside C1,2TBDMS,isomer #10	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	5232.5	Semi standard non polar	33892256
Gladiatoside C1,2TBDMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C(C)(C)C	5203.4	Semi standard non polar	33892256
Gladiatoside C1,2TBDMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C(C)(C)C	5163.0	Semi standard non polar	33892256
Gladiatoside C1,2TBDMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(O)C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(C)C1O[Si](C)(C)C(C)(C)C	5238.1	Semi standard non polar	33892256
Gladiatoside C1,2TBDMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5173.9	Semi standard non polar	33892256
Gladiatoside C1,2TBDMS,isomer #6	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C1O	5260.4	Semi standard non polar	33892256
Gladiatoside C1,2TBDMS,isomer #7	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	5203.4	Semi standard non polar	33892256
Gladiatoside C1,2TBDMS,isomer #8	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C1O	5200.1	Semi standard non polar	33892256
Gladiatoside C1,2TBDMS,isomer #9	COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	5161.6	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 - Gladiatoside C1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00a9-9162110000-8ff473dc0135e00df367	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9747403000-a8e4eb9eaf1c7a8ff4ad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS ("Gladiatoside C1,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C1 GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 - Gladiatoside C1 10V, Negative-QTOF	splash10-014r-0380090000-bee61d5cb44019bbee80	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C1 20V, Negative-QTOF	splash10-000i-0490010000-9ad0e704092a8e3e3038	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C1 40V, Negative-QTOF	splash10-0ktr-2980000000-8c2781df8b51b1a1fc5e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C1 10V, Negative-QTOF	splash10-014i-0000090000-f923125b6bdd39d20f13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C1 20V, Negative-QTOF	splash10-014i-0000490000-67e5b30f66ea35a5d6de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C1 40V, Negative-QTOF	splash10-015c-2302930000-5290fbbb497c030631e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C1 10V, Positive-QTOF	splash10-014r-0090150000-305b9591a576b392ad38	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C1 20V, Positive-QTOF	splash10-00kr-0090000000-11d087bf0c65ee80decc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C1 40V, Positive-QTOF	splash10-014r-1490000000-767c048b34362376c09f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C1 10V, Positive-QTOF	splash10-014i-0000090000-354c4348180a450c2179	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C1 20V, Positive-QTOF	splash10-014i-0000090000-a8e8055e5a3af1df0aaf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C1 40V, Positive-QTOF	splash10-0159-2000940000-e4f094137873307d2a06	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB015119

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

85277876

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Gladiatoside C1 (HMDB0036255)

MOL for HMDB0036255 (Gladiatoside C1)

3D MOL for HMDB0036255 (Gladiatoside C1)

3D SDF for HMDB0036255 (Gladiatoside C1)

3D-SDF for HMDB0036255 (Gladiatoside C1)

PDB for HMDB0036255 (Gladiatoside C1)

3D PDB for HMDB0036255 (Gladiatoside C1)

SMILES for HMDB0036255 (Gladiatoside C1)

INCHI for HMDB0036255 (Gladiatoside C1)

Structure for HMDB0036255 (Gladiatoside C1)

3D Structure for HMDB0036255 (Gladiatoside C1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra