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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:03:47 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040507

Secondary Accession Numbers

HMDB40507

Metabolite Identification

Common Name

Natsudaidain 3-glucoside

Description

Natsudaidain 3-glucoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Natsudaidain 3-glucoside has been detected, but not quantified in, citrus. This could make natsudaidain 3-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Natsudaidain 3-glucoside.

Structure

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

  Mrv0541 05061311542D          

 41 44  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
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 40 20  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 41 27  1  0  0  0  0
M  END

HMDB0040507
     RDKit          3D
Natsudaidain 3-glucoside
 73 76  0  0  0  0  0  0  0  0999 V2000
   -1.7738    6.0296   -3.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    5.7081   -2.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1879    4.2059   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1371    5.0335    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 70  1  0
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 41 73  1  0
M  END

  Mrv0541 05061311542D          

 41 44  0  0  0  0            999 V2000
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    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 28 10  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33  1  1  0  0  0  0
 33 12  1  0  0  0  0
 34  2  1  0  0  0  0
 34 13  1  0  0  0  0
 35  3  1  0  0  0  0
 35 21  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38  6  1  0  0  0  0
 38 26  1  0  0  0  0
 39 14  1  0  0  0  0
 39 27  1  0  0  0  0
 40 20  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 41 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040507

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O14/c1-33-12-8-7-11(9-13(12)34-2)20-23(41-27-19(32)18(31)16(29)14(10-28)39-27)17(30)15-21(35-3)24(36-4)26(38-6)25(37-5)22(15)40-20/h7-9,14,16,18-19,27-29,31-32H,10H2,1-6H3

> <INCHI_KEY>
MSTIUVOQDAVXIA-UHFFFAOYSA-N

> <FORMULA>
C27H32O14

> <MOLECULAR_WEIGHT>
580.5346

> <EXACT_MASS>
580.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.47732505536258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.5266016033333321

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195973360488214

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199827733087101

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
181.05999999999997

> <JCHEM_REFRACTIVITY>
140.13109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040507
     RDKit          3D
Natsudaidain 3-glucoside
 73 76  0  0  0  0  0  0  0  0999 V2000
   -1.7738    6.0296   -3.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    5.7081   -2.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    4.4994   -2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    3.5424   -2.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.3409   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    2.0014   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    0.7214    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.1125   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -1.0253    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -1.5803    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884   -0.9639   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161   -0.0546    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -2.7915    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -3.3590    0.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -4.2418   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -3.4373    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -4.6391    2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -4.6737    3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -2.8812    1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -3.5409    2.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -4.4876    1.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -1.6562    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -1.0952    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.6323    2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    0.1406    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.6999    0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    0.3112    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -0.5642    0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -1.2396   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -1.9774    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -2.8977    1.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -0.2970   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.4406   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    1.0872   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    2.0680   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.4804   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    2.0460   -1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    2.9740   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    4.2059   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    5.2015   -0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    5.0335    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    6.1806   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    6.9377   -4.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    5.2030   -4.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    3.6992   -3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    1.5726   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611    0.3279   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272    0.7575    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881   -0.6665    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -3.6749   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3241   -4.9068   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -4.8999   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -4.1763    4.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -4.1154    3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -5.7261    3.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -4.1499    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -4.7140    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -5.4514    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -0.2145   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -1.9678   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -1.2321    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -2.4125    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -2.4918    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.5195   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    0.1053   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.0576    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    1.9235   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.3100    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.6652   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    2.8063    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    4.5220   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    4.4883    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    6.0346    0.4824 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  6 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 39  3  1  0
 25  7  2  0
 36 27  1  0
 22  9  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 27 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  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      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9   11   13                                                       
CONECT   10   14   28                                                       
CONECT   11    7    9   20                                                  
CONECT   12    8   13   33                                                  
CONECT   13    9   12   34                                                  
CONECT   14   10   16   39                                                  
CONECT   15   17   21   22                                                  
CONECT   16   14   18   29                                                  
CONECT   17   15   23   30                                                  
CONECT   18   16   19   31                                                  
CONECT   19   18   27   32                                                  
CONECT   20   11   23   40                                                  
CONECT   21   15   24   35                                                  
CONECT   22   15   25   40                                                  
CONECT   23   17   20   41                                                  
CONECT   24   21   26   36                                                  
CONECT   25   22   26   37                                                  
CONECT   26   24   25   38                                                  
CONECT   27   19   39   41                                                  
CONECT   28   10                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33    1   12                                                       
CONECT   34    2   13                                                       
CONECT   35    3   21                                                       
CONECT   36    4   24                                                       
CONECT   37    5   25                                                       
CONECT   38    6   26                                                       
CONECT   39   14   27                                                       
CONECT   40   20   22                                                       
CONECT   41   23   27                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0040507
HETATM    1  C1  UNL     1      -1.774   6.030  -3.644  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.806   5.708  -2.679  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.781   4.499  -2.020  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.719   3.542  -2.284  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.715   2.341  -1.647  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.761   2.001  -0.686  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.854   0.721   0.013  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.039   0.113  -0.099  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.343  -1.025   0.441  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.596  -1.580   0.273  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.588  -0.964  -0.473  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.516  -0.055   0.105  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.889  -2.792   0.859  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.122  -3.359   0.706  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.480  -4.242  -0.333  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.909  -3.437   1.617  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.217  -4.639   2.192  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.776  -4.674   3.509  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.662  -2.881   1.782  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.724  -3.541   2.529  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.186  -4.488   1.992  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.362  -1.656   1.190  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.123  -1.095   1.348  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.786  -1.632   2.016  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.131   0.141   0.730  1.00  0.00           C  
HETATM   26  O8  UNL     1       1.399   0.700   0.881  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.453   0.311   0.001  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.265  -0.564   0.792  1.00  0.00           O  
HETATM   29  C20 UNL     1       4.160  -1.240  -0.025  1.00  0.00           C  
HETATM   30  C21 UNL     1       5.146  -1.977   0.852  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.564  -2.898   1.689  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.988  -0.297  -0.892  1.00  0.00           C  
HETATM   33  O11 UNL     1       4.557  -0.441  -2.188  1.00  0.00           O  
HETATM   34  C23 UNL     1       4.792   1.087  -0.328  1.00  0.00           C  
HETATM   35  O12 UNL     1       5.499   2.068  -0.968  1.00  0.00           O  
HETATM   36  C24 UNL     1       3.316   1.480  -0.332  1.00  0.00           C  
HETATM   37  O13 UNL     1       3.028   2.046  -1.588  1.00  0.00           O  
HETATM   38  C25 UNL     1       0.176   2.974  -0.431  1.00  0.00           C  
HETATM   39  C26 UNL     1       0.188   4.206  -1.071  1.00  0.00           C  
HETATM   40  O14 UNL     1       1.110   5.201  -0.838  1.00  0.00           O  
HETATM   41  C27 UNL     1       2.137   5.033   0.099  1.00  0.00           C  
HETATM   42  H1  UNL     1      -2.783   6.181  -3.217  1.00  0.00           H  
HETATM   43  H2  UNL     1      -1.522   6.938  -4.221  1.00  0.00           H  
HETATM   44  H3  UNL     1      -1.890   5.203  -4.401  1.00  0.00           H  
HETATM   45  H4  UNL     1      -2.513   3.699  -3.016  1.00  0.00           H  
HETATM   46  H5  UNL     1      -2.476   1.573  -1.868  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.161   0.328  -0.711  1.00  0.00           H  
HETATM   48  H7  UNL     1      -5.027   0.758   0.651  1.00  0.00           H  
HETATM   49  H8  UNL     1      -6.188  -0.666   0.766  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.803  -3.675  -1.230  1.00  0.00           H  
HETATM   51  H10 UNL     1      -6.324  -4.907  -0.060  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.653  -4.900  -0.661  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.103  -4.176   4.231  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.750  -4.115   3.497  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.908  -5.726   3.830  1.00  0.00           H  
HETATM   56  H15 UNL     1       0.511  -4.150   0.988  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.009  -4.714   2.671  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.360  -5.451   1.800  1.00  0.00           H  
HETATM   59  H18 UNL     1       2.117  -0.214  -0.890  1.00  0.00           H  
HETATM   60  H19 UNL     1       3.595  -1.968  -0.609  1.00  0.00           H  
HETATM   61  H20 UNL     1       5.693  -1.232   1.492  1.00  0.00           H  
HETATM   62  H21 UNL     1       5.913  -2.413   0.173  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.437  -2.492   2.602  1.00  0.00           H  
HETATM   64  H23 UNL     1       6.067  -0.520  -0.846  1.00  0.00           H  
HETATM   65  H24 UNL     1       5.026   0.105  -2.852  1.00  0.00           H  
HETATM   66  H25 UNL     1       5.106   1.058   0.735  1.00  0.00           H  
HETATM   67  H26 UNL     1       5.664   1.924  -1.916  1.00  0.00           H  
HETATM   68  H27 UNL     1       3.248   2.310   0.403  1.00  0.00           H  
HETATM   69  H28 UNL     1       3.763   2.665  -1.786  1.00  0.00           H  
HETATM   70  H29 UNL     1       0.928   2.806   0.306  1.00  0.00           H  
HETATM   71  H30 UNL     1       2.987   4.522  -0.417  1.00  0.00           H  
HETATM   72  H31 UNL     1       1.763   4.488   0.982  1.00  0.00           H  
HETATM   73  H32 UNL     1       2.509   6.035   0.482  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   45
CONECT    5    6    6   46
CONECT    6    7   38
CONECT    7    8   25   25
CONECT    8    9
CONECT    9   10   10   22
CONECT   10   11   13
CONECT   11   12
CONECT   12   47   48   49
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   50   51   52
CONECT   16   17   19
CONECT   17   18
CONECT   18   53   54   55
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   56   57   58
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27
CONECT   27   28   36   59
CONECT   28   29
CONECT   29   30   32   60
CONECT   30   31   61   62
CONECT   31   63
CONECT   32   33   34   64
CONECT   33   65
CONECT   34   35   36   66
CONECT   35   67
CONECT   36   37   68
CONECT   37   69
CONECT   38   39   39   70
CONECT   39   40
CONECT   40   41
CONECT   41   71   72   73
END

HMDB0040507
     RDKit          3D
Natsudaidain 3-glucoside
 73 76  0  0  0  0  0  0  0  0999 V2000
   -1.7738    6.0296   -3.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    5.7081   -2.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    4.4994   -2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    3.5424   -2.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.3409   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    2.0014   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    0.7214    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.1125   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -1.0253    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -1.5803    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884   -0.9639   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161   -0.0546    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -2.7915    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -3.3590    0.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -4.2418   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -3.4373    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -4.6391    2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -4.6737    3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -2.8812    1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -3.5409    2.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -4.4876    1.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -1.6562    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -1.0952    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.6323    2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    0.1406    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.6999    0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    0.3112    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -0.5642    0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -1.2396   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -1.9774    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -2.8977    1.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -0.2970   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.4406   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    1.0872   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    2.0680   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.4804   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    2.0460   -1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    2.9740   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    4.2059   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    5.2015   -0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    5.0335    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    6.1806   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    6.9377   -4.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    5.2030   -4.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    3.6992   -3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    1.5726   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611    0.3279   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272    0.7575    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881   -0.6665    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -3.6749   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3241   -4.9068   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -4.8999   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -4.1763    4.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -4.1154    3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -5.7261    3.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -4.1499    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -4.7140    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -5.4514    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -0.2145   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -1.9678   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -1.2321    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -2.4125    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -2.4918    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.5195   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    0.1053   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.0576    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    1.9235   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.3100    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.6652   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    2.8063    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    4.5220   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    4.4883    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    6.0346    0.4824 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  6 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 39  3  1  0
 25  7  2  0
 36 27  1  0
 22  9  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 27 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₄

Average Molecular Weight

580.5346

Monoisotopic Molecular Weight

580.179205732

IUPAC Name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

98891-93-1

SMILES

COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C27H32O14/c1-33-12-8-7-11(9-13(12)34-2)20-23(41-27-19(32)18(31)16(29)14(10-28)39-27)17(30)15-21(35-3)24(36-4)26(38-6)25(37-5)22(15)40-20/h7-9,14,16,18-19,27-29,31-32H,10H2,1-6H3

InChI Key

MSTIUVOQDAVXIA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Flavone
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromone
O-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Pyran
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Primary alcohol
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040507)
Cytoplasm (HMDB: HMDB0040507)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040507)

Source

Exogenous

Exogenous (HMDB: HMDB0040507)

Food

Food (HMDB: HMDB0040507)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0040507)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040507)

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	0.6 g/L	ALOGPS
logP	1.11	ALOGPS
logP	-0.53	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	181.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	140.13 m³·mol⁻¹	ChemAxon
Polarizability	57.48 Å³	ChemAxon
Number of Rings	4	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]+	232.62	31661259
DarkChem	[M-H]-	221.376	31661259
DeepCCS	[M+H]+	219.561	30932474
DeepCCS	[M-H]-	217.165	30932474
DeepCCS	[M-2H]-	250.049	30932474
DeepCCS	[M+Na]+	225.473	30932474
AllCCS	[M+H]+	230.3	32859911
AllCCS	[M+H-H2O]+	228.7	32859911
AllCCS	[M+NH4]+	231.7	32859911
AllCCS	[M+Na]+	232.1	32859911
AllCCS	[M-H]-	235.9	32859911
AllCCS	[M+Na-2H]-	238.0	32859911
AllCCS	[M+HCOO]-	240.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Natsudaidain 3-glucoside	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	5534.8	Standard polar	33892256
Natsudaidain 3-glucoside	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	4391.3	Standard non polar	33892256
Natsudaidain 3-glucoside	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	4787.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Natsudaidain 3-glucoside,1TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4320.3	Semi standard non polar	33892256
Natsudaidain 3-glucoside,1TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4293.1	Semi standard non polar	33892256
Natsudaidain 3-glucoside,1TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4267.7	Semi standard non polar	33892256
Natsudaidain 3-glucoside,1TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4296.7	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4169.4	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4143.3	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4180.7	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4140.6	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4143.3	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4151.8	Semi standard non polar	33892256
Natsudaidain 3-glucoside,3TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4077.3	Semi standard non polar	33892256
Natsudaidain 3-glucoside,3TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4129.0	Semi standard non polar	33892256
Natsudaidain 3-glucoside,3TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4087.4	Semi standard non polar	33892256
Natsudaidain 3-glucoside,3TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4082.0	Semi standard non polar	33892256
Natsudaidain 3-glucoside,4TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4083.4	Semi standard non polar	33892256
Natsudaidain 3-glucoside,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4512.7	Semi standard non polar	33892256
Natsudaidain 3-glucoside,1TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4559.8	Semi standard non polar	33892256
Natsudaidain 3-glucoside,1TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4517.3	Semi standard non polar	33892256
Natsudaidain 3-glucoside,1TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4546.7	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4570.5	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4570.4	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4577.3	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4586.3	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4581.4	Semi standard non polar	33892256
Natsudaidain 3-glucoside,2TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	4590.5	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 - Natsudaidain 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-9300280000-cb7d189d02b7b3a06181	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-000i-6530219000-79c6c977835252695776	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS ("Natsudaidain 3-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-glucoside GC-MS (TBDMS_2_4) - 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 - Natsudaidain 3-glucoside 10V, Positive-QTOF	splash10-0i0r-0100970000-2cf94cd79f9f62fcacc9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-glucoside 20V, Positive-QTOF	splash10-0gb9-0101910000-77e2bd0359f2a885d078	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-glucoside 40V, Positive-QTOF	splash10-0uxr-1733900000-cb29b8059edbcf6e547b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-glucoside 10V, Negative-QTOF	splash10-00or-0200590000-74f56bc03cbb8cdbe42c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-glucoside 20V, Negative-QTOF	splash10-03xr-2404970000-49a651ac7bd0dce67efe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-glucoside 40V, Negative-QTOF	splash10-000i-9308710000-30b4d8ff77aa3febf8e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-glucoside 10V, Negative-QTOF	splash10-004i-0000090000-21ef1e0160ed8c6b4b4d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-glucoside 20V, Negative-QTOF	splash10-00or-0000590000-a2a0abbe749c57fe83ee	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-glucoside 40V, Negative-QTOF	splash10-014i-0001910000-1e1fe4d0658f51594323	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-glucoside 10V, Positive-QTOF	splash10-014i-0000920000-3ae0327145c86f0c93fc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-glucoside 20V, Positive-QTOF	splash10-0160-0000990000-2685e6c181f7c0678f45	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-glucoside 40V, Positive-QTOF	splash10-014i-0000900000-baf38ffb3128cf3ec8cc	2021-09-25	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

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

FDB020272

KNApSAcK ID

C00057725

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

14375131

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 Natsudaidain 3-glucoside (HMDB0040507)

MOL for HMDB0040507 (Natsudaidain 3-glucoside)

3D MOL for HMDB0040507 (Natsudaidain 3-glucoside)

3D SDF for HMDB0040507 (Natsudaidain 3-glucoside)

3D-SDF for HMDB0040507 (Natsudaidain 3-glucoside)

PDB for HMDB0040507 (Natsudaidain 3-glucoside)

3D PDB for HMDB0040507 (Natsudaidain 3-glucoside)

SMILES for HMDB0040507 (Natsudaidain 3-glucoside)

INCHI for HMDB0040507 (Natsudaidain 3-glucoside)

Structure for HMDB0040507 (Natsudaidain 3-glucoside)

3D Structure for HMDB0040507 (Natsudaidain 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra