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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:03 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040812

Secondary Accession Numbers

HMDB40812

Metabolite Identification

Common Name

Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside)

Description

Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) has been detected, but not quantified in, citrus. This could make natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside).

Structure

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

  Mrv0541 05061312092D          

 51 54  0  0  0  0            999 V2000
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 51 32  1  0  0  0  0
M  END

HMDB0040812
     RDKit          3D
Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside)
 91 94  0  0  0  0  0  0  0  0999 V2000
   -0.7202   -4.6394   -5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061312092D          

 51 54  0  0  0  0            999 V2000
   -3.9849   -4.6480    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
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   -5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1599   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -2.1434   -3.7125    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
  9  8  2  0  0  0  0
 14  8  1  0  0  0  0
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 51 28  1  0  0  0  0
 51 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040812

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O18/c1-33(41,11-18(35)36)12-19(37)49-25-17(13-34)48-32(23(40)22(25)39)51-28-21(38)20-26(44-4)29(45-5)31(47-7)30(46-6)27(20)50-24(28)14-8-9-15(42-2)16(10-14)43-3/h8-10,17,22-23,25,32,34,39-41H,11-13H2,1-7H3,(H,35,36)

> <INCHI_KEY>
CVXKGASPLHAFDX-UHFFFAOYSA-N

> <FORMULA>
C33H40O18

> <MOLECULAR_WEIGHT>
724.6599

> <EXACT_MASS>
724.221464476

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5184131887107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-{[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
-0.6103717196666661

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.255564223852161

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7359539198265788

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818090440643292

> <JCHEM_POLAR_SURFACE_AREA>
244.65999999999988

> <JCHEM_REFRACTIVITY>
170.77660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-{[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040812
     RDKit          3D
Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside)
 91 94  0  0  0  0  0  0  0  0999 V2000
   -0.7202   -4.6394   -5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -4.7039   -4.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -3.6396   -3.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -2.4728   -3.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -1.4228   -2.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -1.4826   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -0.4293   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262   -0.4159   -0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    0.4179    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    0.4298    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824   -0.5020    0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4578   -0.2862   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962    1.3306    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6162    1.3588    2.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9954    0.6011    3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4517    2.2898    2.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    3.2095    3.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251    3.0899    4.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    2.2597    2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    3.2005    2.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    4.4524    2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    1.3507    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    1.3600    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    2.1916    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.4403   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    0.5249   -0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    0.6180   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    0.9728    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    1.3809    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    2.7279   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    3.0057   -0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    0.2870   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.8646   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.4173    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708   -0.5462    1.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    1.1354    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    0.4199    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    0.2853    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4940    1.1883    0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5656   -0.9091    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173   -0.8083   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -1.8942   -1.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    0.3966   -1.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -0.2750   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    0.5456   -2.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.5533   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.7373   -0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -2.6904   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -3.7547   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -4.9564   -2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -5.1846   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -5.6516   -5.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -4.2451   -4.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -3.9612   -5.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -2.3292   -4.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -0.4703   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    0.6925   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520   -0.3838   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257   -1.0892   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3339   -0.4078    3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0891    0.5168    4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7972    1.1253    4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    2.0971    5.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    3.9180    5.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939    3.2136    5.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    5.1180    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    4.8668    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    4.2914    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    1.4846   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    1.4995    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.4828    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    2.8498   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    3.0512    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.5339    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2377    1.3205   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1258    2.1562    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.9221    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995   -0.7824    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0113    0.5226    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4968    1.8889    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4425   -1.3637    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -1.5821    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9952    0.7673   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -1.2542   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    0.1810   -3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -0.6664   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -2.0122   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -2.8319   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094   -4.7638   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -6.2849   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -4.8013   -0.3226 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
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 32 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  6 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 49  3  1  0
 25  7  2  0
 46 27  1  0
 22  9  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  5 56  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 36 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 40 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 51 89  1  0
 51 90  1  0
 51 91  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      -7.438  -8.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002 -12.320   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       0.000   0.000   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      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.898 -11.344   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8    9   14                                                       
CONECT    9    8   15                                                       
CONECT   10   14   16                                                       
CONECT   11   18   33                                                       
CONECT   12   19   33                                                       
CONECT   13   17   34                                                       
CONECT   14    8   10   24                                                  
CONECT   15    9   16   42                                                  
CONECT   16   10   15   43                                                  
CONECT   17   13   25   48                                                  
CONECT   18   11   35   36                                                  
CONECT   19   12   37   49                                                  
CONECT   20   21   26   27                                                  
CONECT   21   20   28   38                                                  
CONECT   22   23   25   39                                                  
CONECT   23   22   32   40                                                  
CONECT   24   14   28   50                                                  
CONECT   25   17   22   49                                                  
CONECT   26   20   29   44                                                  
CONECT   27   20   30   50                                                  
CONECT   28   21   24   51                                                  
CONECT   29   26   31   45                                                  
CONECT   30   27   31   46                                                  
CONECT   31   29   30   47                                                  
CONECT   32   23   48   51                                                  
CONECT   33    1   11   12   41                                             
CONECT   34   13                                                            
CONECT   35   18                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   33                                                            
CONECT   42    2   15                                                       
CONECT   43    3   16                                                       
CONECT   44    4   26                                                       
CONECT   45    5   29                                                       
CONECT   46    6   30                                                       
CONECT   47    7   31                                                       
CONECT   48   17   32                                                       
CONECT   49   19   25                                                       
CONECT   50   24   27                                                       
CONECT   51   28   32                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

COMPND    HMDB0040812
HETATM    1  C1  UNL     1      -0.720  -4.639  -5.130  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.706  -4.704  -4.137  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.967  -3.640  -3.303  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.273  -2.473  -3.412  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.551  -1.423  -2.564  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.501  -1.483  -1.596  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.754  -0.429  -0.594  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.026  -0.416  -0.184  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.504   0.418   0.694  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.808   0.430   1.109  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.682  -0.502   0.576  1.00  0.00           O  
HETATM   12  C9  UNL     1      -7.458  -0.286  -0.583  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.296   1.331   2.040  1.00  0.00           C  
HETATM   14  O4  UNL     1      -7.616   1.359   2.474  1.00  0.00           O  
HETATM   15  C11 UNL     1      -7.995   0.601   3.583  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.452   2.290   2.608  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.900   3.209   3.537  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.925   3.090   4.920  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.146   2.260   2.179  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.275   3.201   2.723  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.155   4.452   2.048  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.662   1.351   1.243  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.365   1.360   0.849  1.00  0.00           C  
HETATM   24  O7  UNL     1      -1.584   2.192   1.333  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.822   0.440  -0.120  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.576   0.525  -0.416  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.693   0.618  -0.724  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.335   0.973   0.520  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.605   1.381   0.430  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.835   2.728  -0.213  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.208   3.006  -0.238  1.00  0.00           O  
HETATM   32  C22 UNL     1       3.481   0.287  -0.136  1.00  0.00           C  
HETATM   33  O11 UNL     1       4.766   0.865  -0.276  1.00  0.00           O  
HETATM   34  C23 UNL     1       5.871   0.417   0.414  1.00  0.00           C  
HETATM   35  O12 UNL     1       5.771  -0.546   1.190  1.00  0.00           O  
HETATM   36  C24 UNL     1       7.153   1.135   0.181  1.00  0.00           C  
HETATM   37  C25 UNL     1       8.303   0.420   0.829  1.00  0.00           C  
HETATM   38  C26 UNL     1       8.089   0.285   2.311  1.00  0.00           C  
HETATM   39  O13 UNL     1       9.494   1.188   0.690  1.00  0.00           O  
HETATM   40  C27 UNL     1       8.566  -0.909   0.194  1.00  0.00           C  
HETATM   41  C28 UNL     1       8.917  -0.808  -1.232  1.00  0.00           C  
HETATM   42  O14 UNL     1       9.068  -1.894  -1.880  1.00  0.00           O  
HETATM   43  O15 UNL     1       9.082   0.397  -1.856  1.00  0.00           O  
HETATM   44  C29 UNL     1       2.944  -0.275  -1.398  1.00  0.00           C  
HETATM   45  O16 UNL     1       3.246   0.546  -2.498  1.00  0.00           O  
HETATM   46  C30 UNL     1       1.447  -0.553  -1.316  1.00  0.00           C  
HETATM   47  O17 UNL     1       1.210  -1.737  -0.654  1.00  0.00           O  
HETATM   48  C31 UNL     1      -3.200  -2.690  -1.507  1.00  0.00           C  
HETATM   49  C32 UNL     1      -2.942  -3.755  -2.343  1.00  0.00           C  
HETATM   50  O18 UNL     1      -3.617  -4.956  -2.275  1.00  0.00           O  
HETATM   51  C33 UNL     1      -4.657  -5.185  -1.327  1.00  0.00           C  
HETATM   52  H1  UNL     1      -0.584  -5.652  -5.560  1.00  0.00           H  
HETATM   53  H2  UNL     1       0.243  -4.245  -4.720  1.00  0.00           H  
HETATM   54  H3  UNL     1      -1.089  -3.961  -5.944  1.00  0.00           H  
HETATM   55  H4  UNL     1      -0.484  -2.329  -4.165  1.00  0.00           H  
HETATM   56  H5  UNL     1      -1.044  -0.470  -2.678  1.00  0.00           H  
HETATM   57  H6  UNL     1      -7.273   0.693  -1.048  1.00  0.00           H  
HETATM   58  H7  UNL     1      -8.552  -0.384  -0.353  1.00  0.00           H  
HETATM   59  H8  UNL     1      -7.226  -1.089  -1.315  1.00  0.00           H  
HETATM   60  H9  UNL     1      -8.334  -0.408   3.331  1.00  0.00           H  
HETATM   61  H10 UNL     1      -7.089   0.517   4.253  1.00  0.00           H  
HETATM   62  H11 UNL     1      -8.797   1.125   4.180  1.00  0.00           H  
HETATM   63  H12 UNL     1      -5.602   2.097   5.281  1.00  0.00           H  
HETATM   64  H13 UNL     1      -5.342   3.918   5.430  1.00  0.00           H  
HETATM   65  H14 UNL     1      -6.994   3.214   5.242  1.00  0.00           H  
HETATM   66  H15 UNL     1      -3.946   5.118   2.458  1.00  0.00           H  
HETATM   67  H16 UNL     1      -2.147   4.867   2.155  1.00  0.00           H  
HETATM   68  H17 UNL     1      -3.382   4.291   0.980  1.00  0.00           H  
HETATM   69  H18 UNL     1       0.986   1.485  -1.409  1.00  0.00           H  
HETATM   70  H19 UNL     1       2.983   1.499   1.495  1.00  0.00           H  
HETATM   71  H20 UNL     1       2.327   3.483   0.436  1.00  0.00           H  
HETATM   72  H21 UNL     1       2.443   2.850  -1.217  1.00  0.00           H  
HETATM   73  H22 UNL     1       4.518   3.051   0.719  1.00  0.00           H  
HETATM   74  H23 UNL     1       3.529  -0.534   0.638  1.00  0.00           H  
HETATM   75  H24 UNL     1       7.238   1.321  -0.882  1.00  0.00           H  
HETATM   76  H25 UNL     1       7.126   2.156   0.663  1.00  0.00           H  
HETATM   77  H26 UNL     1       7.253   0.922   2.702  1.00  0.00           H  
HETATM   78  H27 UNL     1       7.800  -0.782   2.509  1.00  0.00           H  
HETATM   79  H28 UNL     1       9.011   0.523   2.882  1.00  0.00           H  
HETATM   80  H29 UNL     1       9.497   1.889   1.392  1.00  0.00           H  
HETATM   81  H30 UNL     1       9.442  -1.364   0.736  1.00  0.00           H  
HETATM   82  H31 UNL     1       7.676  -1.582   0.257  1.00  0.00           H  
HETATM   83  H32 UNL     1       9.995   0.767  -2.057  1.00  0.00           H  
HETATM   84  H33 UNL     1       3.433  -1.254  -1.606  1.00  0.00           H  
HETATM   85  H34 UNL     1       3.988   0.181  -3.033  1.00  0.00           H  
HETATM   86  H35 UNL     1       1.150  -0.666  -2.371  1.00  0.00           H  
HETATM   87  H36 UNL     1       2.062  -2.012  -0.218  1.00  0.00           H  
HETATM   88  H37 UNL     1      -3.989  -2.832  -0.757  1.00  0.00           H  
HETATM   89  H38 UNL     1      -5.609  -4.764  -1.668  1.00  0.00           H  
HETATM   90  H39 UNL     1      -4.827  -6.285  -1.195  1.00  0.00           H  
HETATM   91  H40 UNL     1      -4.335  -4.801  -0.323  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3
CONECT    3    4    4   49
CONECT    4    5   55
CONECT    5    6    6   56
CONECT    6    7   48
CONECT    7    8   25   25
CONECT    8    9
CONECT    9   10   10   22
CONECT   10   11   13
CONECT   11   12
CONECT   12   57   58   59
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   60   61   62
CONECT   16   17   19
CONECT   17   18
CONECT   18   63   64   65
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   66   67   68
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27
CONECT   27   28   46   69
CONECT   28   29
CONECT   29   30   32   70
CONECT   30   31   71   72
CONECT   31   73
CONECT   32   33   44   74
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   75   76
CONECT   37   38   39   40
CONECT   38   77   78   79
CONECT   39   80
CONECT   40   41   81   82
CONECT   41   42   42   43
CONECT   43   83
CONECT   44   45   46   84
CONECT   45   85
CONECT   46   47   86
CONECT   47   87
CONECT   48   49   49   88
CONECT   49   50
CONECT   50   51
CONECT   51   89   90   91
END

HMDB0040812
     RDKit          3D
Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside)
 91 94  0  0  0  0  0  0  0  0999 V2000
   -0.7202   -4.6394   -5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -4.7039   -4.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -3.6396   -3.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -2.4728   -3.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -1.4228   -2.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -1.4826   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -0.4293   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262   -0.4159   -0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    0.4179    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    0.4298    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824   -0.5020    0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4578   -0.2862   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962    1.3306    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6162    1.3588    2.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9954    0.6011    3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4517    2.2898    2.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    3.2095    3.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251    3.0899    4.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    2.2597    2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    3.2005    2.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    4.4524    2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    1.3507    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    1.3600    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    2.1916    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.4403   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    0.5249   -0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    0.6180   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    0.9728    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    1.3809    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    2.7279   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    3.0057   -0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    0.2870   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.8646   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.4173    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708   -0.5462    1.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    1.1354    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    0.4199    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    0.2853    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4940    1.1883    0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5656   -0.9091    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173   -0.8083   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -1.8942   -1.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    0.3966   -1.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -0.2750   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    0.5456   -2.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.5533   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.7373   -0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -2.6904   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -3.7547   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -4.9564   -2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -5.1846   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -5.6516   -5.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -4.2451   -4.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -3.9612   -5.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -2.3292   -4.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -0.4703   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    0.6925   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520   -0.3838   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257   -1.0892   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3339   -0.4078    3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0891    0.5168    4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7972    1.1253    4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    2.0971    5.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    3.9180    5.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939    3.2136    5.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    5.1180    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    4.8668    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    4.2914    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    1.4846   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    1.4995    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.4828    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    2.8498   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    3.0512    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.5339    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2377    1.3205   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1258    2.1562    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.9221    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995   -0.7824    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0113    0.5226    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4968    1.8889    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4425   -1.3637    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -1.5821    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9952    0.7673   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -1.2542   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    0.1810   -3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -0.6664   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -2.0122   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -2.8319   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094   -4.7638   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -6.2849   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -4.8013   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-[(6-{[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₃₃H₄₀O₁₈

Average Molecular Weight

724.6599

Monoisotopic Molecular Weight

724.221464476

IUPAC Name

5-[(6-{[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

5-[(6-{[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

149402-86-8

SMILES

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

InChI Identifier

InChI=1S/C33H40O18/c1-33(41,11-18(35)36)12-19(37)49-25-17(13-34)48-32(23(40)22(25)39)51-28-21(38)20-26(44-4)29(45-5)31(47-7)30(46-6)27(20)50-24(28)14-8-9-15(42-2)16(10-14)43-3/h8-10,17,22-23,25,32,34,39-41H,11-13H2,1-7H3,(H,35,36)

InChI Key

CVXKGASPLHAFDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Phenol ether
Methoxybenzene
Styrene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Fatty acyl
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040812)
Cytoplasm (HMDB: HMDB0040812)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040812)

Source

Exogenous

Exogenous (HMDB: HMDB0040812)

Food

Food (HMDB: HMDB0040812)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0040812)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040812)

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	0.33 g/L	ALOGPS
logP	1.27	ALOGPS
logP	-0.61	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	244.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	170.78 m³·mol⁻¹	ChemAxon
Polarizability	70.52 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]+	263.513	31661259
DarkChem	[M-H]-	248.924	31661259
DeepCCS	[M+H]+	250.615	30932474
DeepCCS	[M-H]-	248.73	30932474
DeepCCS	[M-2H]-	281.969	30932474
DeepCCS	[M+Na]+	256.221	30932474
AllCCS	[M+H]+	253.2	32859911
AllCCS	[M+H-H2O]+	252.6	32859911
AllCCS	[M+NH4]+	253.7	32859911
AllCCS	[M+Na]+	253.8	32859911
AllCCS	[M-H]-	261.8	32859911
AllCCS	[M+Na-2H]-	265.7	32859911
AllCCS	[M+HCOO]-	270.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside)	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(OC(=O)CC(C)(O)CC(O)=O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	5831.3	Standard polar	33892256
Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside)	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(OC(=O)CC(C)(O)CC(O)=O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	4615.2	Standard non polar	33892256
Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside)	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(OC(=O)CC(C)(O)CC(O)=O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	5298.5	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-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9552447600-aeb962fff4debe869eef	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 10V, Positive-QTOF	splash10-0ap0-2200927700-6a68f50c8d61c47a166b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 20V, Positive-QTOF	splash10-014i-1100912000-a4246425b6fb42f39a50	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 40V, Positive-QTOF	splash10-0gb9-2510900100-e7148b7010fc0adcd8d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 10V, Negative-QTOF	splash10-0329-2411639800-fb1a7b6b84f7bffe0aa3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 20V, Negative-QTOF	splash10-07vi-3605936500-fcd07f8b4184a68187da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 40V, Negative-QTOF	splash10-03dl-2904311000-2821ee72f17249a2e44b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 10V, Positive-QTOF	splash10-014i-0000900200-6b0668ef04f885bcd910	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 20V, Positive-QTOF	splash10-0190-0000900900-a6366600e18db0397d00	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 40V, Positive-QTOF	splash10-014i-0000900000-baf38ffb3128cf3ec8cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 10V, Negative-QTOF	splash10-00di-0000000900-9803c9831bfd5f3e937f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 20V, Negative-QTOF	splash10-00xr-0000500900-bb13273904f43a40c718	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 40V, Negative-QTOF	splash10-014i-0001900100-847cd5f08d56961b2df2	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

FDB020628

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

73092145

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-(4-O-3-hydroxy-3-methylglutaroylglucoside) (HMDB0040812)

MOL for HMDB0040812 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

3D MOL for HMDB0040812 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

3D SDF for HMDB0040812 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

3D-SDF for HMDB0040812 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

PDB for HMDB0040812 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

3D PDB for HMDB0040812 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

SMILES for HMDB0040812 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

INCHI for HMDB0040812 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

Structure for HMDB0040812 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

3D Structure for HMDB0040812 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra