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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:17:04 UTC

Update Date

2021-09-26 22:56:52 UTC

HMDB ID

HMDB0247276

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-O-Galloyl-sedoheptulose

Description

7-O-Galloyl-sedoheptulose belongs to the class of organic compounds known as heptoses. These are monosaccharides in which the sugar unit is a seven-carbon containing moeity. Based on a literature review very few articles have been published on 7-O-Galloyl-sedoheptulose. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-o-galloyl-sedoheptulose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-O-Galloyl-sedoheptulose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247276
     RDKit          3D
7-O-Galloyl-sedoheptulose
 43 43  0  0  0  0  0  0  0  0999 V2000
    1.5850    0.6129    1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.1054    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -1.2666    0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.6579    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.7038    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.5423   -0.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -1.2635    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706   -2.4634    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -0.2322    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.7005    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    0.0728   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -1.0883   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    1.0157   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    2.1031    0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    0.6960   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    1.7329   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.2792    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    1.4463    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    1.8417    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    3.0083    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    1.0326   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.3526   -0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   -0.1631   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -0.9568   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -0.5091   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -2.6114    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.9363    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792    0.3158    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    0.2686   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.4785    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.4945   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    0.7099    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.5256    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.5863   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -1.1621   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296    0.3942   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -0.1935   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888    2.4006   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    2.0827    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    3.6159    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    0.7451   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337   -1.8119   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -1.4465   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 17  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
M  END

  Mrv1652309112102172D          

 25 25  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -2.8579    0.8250    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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   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
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247276

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(=O)C(O)C(O)C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O11/c15-3-8(18)11(21)13(23)12(22)9(19)4-25-14(24)5-1-6(16)10(20)7(17)2-5/h1-2,9,11-13,15-17,19-23H,3-4H2

> <INCHI_KEY>
FECIIGWIXFGAPK-UHFFFAOYSA-N

> <FORMULA>
C14H18O11

> <MOLECULAR_WEIGHT>
362.287

> <EXACT_MASS>
362.0849114

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.816412513175706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,7-pentahydroxy-6-oxoheptyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-2.312762950333333

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.224854310440158

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107865240416423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.327632992888711

> <JCHEM_POLAR_SURFACE_AREA>
205.20999999999998

> <JCHEM_REFRACTIVITY>
79.289

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,7-pentahydroxy-6-oxoheptyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247276
     RDKit          3D
7-O-Galloyl-sedoheptulose
 43 43  0  0  0  0  0  0  0  0999 V2000
    1.5850    0.6129    1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.1054    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -1.2666    0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.6579    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.7038    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.5423   -0.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -1.2635    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706   -2.4634    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -0.2322    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.7005    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    0.0728   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -1.0883   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    1.0157   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    2.1031    0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    0.6960   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    1.7329   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.2792    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    1.4463    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    1.8417    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    3.0083    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    1.0326   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.3526   -0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   -0.1631   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -0.9568   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -0.5091   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -2.6114    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.9363    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792    0.3158    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    0.2686   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.4785    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.4945   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    0.7099    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.5256    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.5863   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -1.1621   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296    0.3942   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -0.1935   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888    2.4006   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    2.0827    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    3.6159    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    0.7451   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337   -1.8119   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -1.4465   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 17  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.770   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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   16                                                            
CONECT   24   15                                                            
CONECT   25   14                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0247276
HETATM    1  O1  UNL     1       1.585   0.613   1.729  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.257  -0.105   0.912  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.660  -1.267   0.495  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.399  -1.658   0.920  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.723  -0.704   0.568  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.817  -0.542  -0.825  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.060  -1.263   1.021  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.371  -2.463   0.438  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.159  -0.232   0.939  1.00  0.00           C  
HETATM   10  O5  UNL     1      -4.325  -0.700   1.591  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.597   0.073  -0.475  1.00  0.00           C  
HETATM   12  O6  UNL     1      -4.085  -1.088  -1.083  1.00  0.00           O  
HETATM   13  C7  UNL     1      -4.744   1.016  -0.376  1.00  0.00           C  
HETATM   14  O7  UNL     1      -4.539   2.103   0.129  1.00  0.00           O  
HETATM   15  C8  UNL     1      -6.106   0.696  -0.857  1.00  0.00           C  
HETATM   16  O8  UNL     1      -6.996   1.733  -0.653  1.00  0.00           O  
HETATM   17  C9  UNL     1       3.567   0.279   0.454  1.00  0.00           C  
HETATM   18  C10 UNL     1       4.131   1.446   0.892  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.395   1.842   0.466  1.00  0.00           C  
HETATM   20  O9  UNL     1       5.943   3.008   0.913  1.00  0.00           O  
HETATM   21  C12 UNL     1       6.074   1.033  -0.412  1.00  0.00           C  
HETATM   22  O10 UNL     1       7.335   1.353  -0.885  1.00  0.00           O  
HETATM   23  C13 UNL     1       5.508  -0.163  -0.868  1.00  0.00           C  
HETATM   24  O11 UNL     1       6.204  -0.957  -1.746  1.00  0.00           O  
HETATM   25  C14 UNL     1       4.257  -0.509  -0.417  1.00  0.00           C  
HETATM   26  H1  UNL     1       0.152  -2.611   0.364  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.360  -1.936   1.984  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.579   0.316   0.977  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.340   0.269  -1.130  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.955  -1.479   2.124  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.281  -2.494  -0.532  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.833   0.710   1.421  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.089  -1.526   2.094  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.829   0.586  -1.060  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.762  -1.162  -2.018  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.030   0.394  -1.925  1.00  0.00           H  
HETATM   37  H12 UNL     1      -6.463  -0.194  -0.302  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.689   2.401  -0.000  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.607   2.083   1.578  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.450   3.616   1.563  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.808   0.745  -1.525  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.834  -1.812  -2.090  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.847  -1.447  -0.792  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4
CONECT    4    5   26   27
CONECT    5    6    7   28
CONECT    6   29
CONECT    7    8    9   30
CONECT    8   31
CONECT    9   10   11   32
CONECT   10   33
CONECT   11   12   13   34
CONECT   12   35
CONECT   13   14   14   15
CONECT   15   16   36   37
CONECT   16   38
CONECT   17   18   18   25
CONECT   18   19   39
CONECT   19   20   21   21
CONECT   20   40
CONECT   21   22   23
CONECT   22   41
CONECT   23   24   25   25
CONECT   24   42
CONECT   25   43
END

HMDB0247276
     RDKit          3D
7-O-Galloyl-sedoheptulose
 43 43  0  0  0  0  0  0  0  0999 V2000
    1.5850    0.6129    1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.1054    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -1.2666    0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.6579    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.7038    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.5423   -0.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -1.2635    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706   -2.4634    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -0.2322    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.7005    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    0.0728   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -1.0883   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    1.0157   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    2.1031    0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    0.6960   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    1.7329   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.2792    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    1.4463    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    1.8417    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    3.0083    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    1.0326   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.3526   -0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   -0.1631   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -0.9568   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -0.5091   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -2.6114    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.9363    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792    0.3158    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    0.2686   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.4785    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.4945   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    0.7099    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.5256    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.5863   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -1.1621   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296    0.3942   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -0.1935   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888    2.4006   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    2.0827    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    3.6159    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    0.7451   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337   -1.8119   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -1.4465   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 17  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₈O₁₁

Average Molecular Weight

362.287

Monoisotopic Molecular Weight

362.0849114

IUPAC Name

2,3,4,5,7-pentahydroxy-6-oxoheptyl 3,4,5-trihydroxybenzoate

Traditional Name

2,3,4,5,7-pentahydroxy-6-oxoheptyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OCC(=O)C(O)C(O)C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C14H18O11/c15-3-8(18)11(21)13(23)12(22)9(19)4-25-14(24)5-1-6(16)10(20)7(17)2-5/h1-2,9,11-13,15-17,19-23H,3-4H2

InChI Key

FECIIGWIXFGAPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heptoses. These are monosaccharides in which the sugar unit is a seven-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Heptoses

Alternative Parents

Substituents

Heptose monosaccharide
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Fatty alcohol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Acyloin
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Beta-hydroxy ketone
Alpha-hydroxy ketone
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Polyol
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-1	ALOGPS
logP	-2.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	205.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	79.29 m³·mol⁻¹	ChemAxon
Polarizability	32.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.71	30932474
DeepCCS	[M-H]-	180.352	30932474
DeepCCS	[M-2H]-	214.451	30932474
DeepCCS	[M+Na]+	189.704	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-O-Galloyl-sedoheptulose	OCC(=O)C(O)C(O)C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	4910.0	Standard polar	33892256
7-O-Galloyl-sedoheptulose	OCC(=O)C(O)C(O)C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	3046.0	Standard non polar	33892256
7-O-Galloyl-sedoheptulose	OCC(=O)C(O)C(O)C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	3199.4	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 - 7-O-Galloyl-sedoheptulose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfu-6933000000-bb0c41b7f79e42543a49	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Galloyl-sedoheptulose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	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 - 7-O-Galloyl-sedoheptulose 10V, Positive-QTOF	splash10-0udv-1589000000-28ddabfe45f968ee2343	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Galloyl-sedoheptulose 20V, Positive-QTOF	splash10-0f7c-3791000000-0a9e8e6f500e45a4a76d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Galloyl-sedoheptulose 40V, Positive-QTOF	splash10-0umi-4910000000-33bf4fc7f01dea321d74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Galloyl-sedoheptulose 10V, Negative-QTOF	splash10-000i-2393000000-bdaf30b0ab623e68390e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Galloyl-sedoheptulose 20V, Negative-QTOF	splash10-016r-3920000000-4c4e7db9ec2bdce4fdf7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Galloyl-sedoheptulose 40V, Negative-QTOF	splash10-05r0-3900000000-12018e20299101b397ac	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

74833049

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 7-O-Galloyl-sedoheptulose (HMDB0247276)

MOL for HMDB0247276 (7-O-Galloyl-sedoheptulose)

3D MOL for HMDB0247276 (7-O-Galloyl-sedoheptulose)

3D SDF for HMDB0247276 (7-O-Galloyl-sedoheptulose)

3D-SDF for HMDB0247276 (7-O-Galloyl-sedoheptulose)

PDB for HMDB0247276 (7-O-Galloyl-sedoheptulose)

3D PDB for HMDB0247276 (7-O-Galloyl-sedoheptulose)

SMILES for HMDB0247276 (7-O-Galloyl-sedoheptulose)

INCHI for HMDB0247276 (7-O-Galloyl-sedoheptulose)

Structure for HMDB0247276 (7-O-Galloyl-sedoheptulose)

3D Structure for HMDB0247276 (7-O-Galloyl-sedoheptulose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra