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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:47:38 UTC

Update Date

2021-09-26 23:13:15 UTC

HMDB ID

HMDB0257108

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rangbatti

Description

7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Based on a literature review very few articles have been published on 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Rangbatti is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rangbatti 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


  Mrv1652309112119472D          

 30 32  0  0  0  0            999 V2000
    5.7158    0.8250    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
    4.2868    0.8250    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
    2.8579    0.8250    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
    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
    5.0013   -1.2375    0.0000 C   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
    2.1434   -0.4125    0.0000 C   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   -0.0000    0.0000 C   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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
   -0.7145    1.2375    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 30  1  0  0  0  0
M  END

HMDB0257108
     RDKit          3D
Rangbatti
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.7753    0.9907    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.2857    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.1797    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -0.4484    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -0.7664    2.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -0.3816    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -0.0448   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    0.2172   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    0.5444   -2.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.1480   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038    0.4537   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    0.8240   -3.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    0.4216   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    0.0250   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.3272   -2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -0.2435   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -0.5727    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.8258    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.7529    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -1.0165    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -0.4239    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -0.3263   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -0.0137   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -0.5280    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -0.1739   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    0.1736   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.7457   -2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    1.4981   -2.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.6469    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -0.9517    2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    0.8932    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    1.2903    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    1.8392    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407   -1.1113    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -0.6319    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -0.9742    3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.6730   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    1.7242   -3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    0.9678   -3.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -0.0301   -3.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -1.0811    3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -1.0220    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -1.0748    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    2.2426   -1.5982 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 17 29  1  0
 29 30  2  0
 10  3  1  0
 25 16  1  0
 29  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 18 41  1  0
 20 42  1  0
 24 43  1  0
 28 44  1  0
M  END


  Mrv1652309112119472D          

 30 32  0  0  0  0            999 V2000
    5.7158    0.8250    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
    4.2868    0.8250    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
    2.8579    0.8250    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
    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
    5.0013   -1.2375    0.0000 C   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
    2.1434   -0.4125    0.0000 C   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   -0.0000    0.0000 C   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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
   -0.7145    1.2375    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257108

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(O)C2=C(C(O)=C1C(C)=O)C(=O)C1=C(C(O)=O)C(C(O)=O)=C(O)C=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O10/c1-3-6-9(5(2)21)17(25)14-13(15(6)23)16(24)7-4-8(22)11(19(27)28)12(20(29)30)10(7)18(14)26/h4,22-23,25H,3H2,1-2H3,(H,27,28)(H,29,30)

> <INCHI_KEY>
RHAXKFFKGZJUOE-UHFFFAOYSA-N

> <FORMULA>
C20H14O10

> <MOLECULAR_WEIGHT>
414.322

> <EXACT_MASS>
414.058696651

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92887229207811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
4.438813498666666

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.088412482968434

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3599666979703917

> <JCHEM_PKA_STRONGEST_BASIC>
-4.810309562164744

> <JCHEM_POLAR_SURFACE_AREA>
186.49999999999997

> <JCHEM_REFRACTIVITY>
101.65109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laque

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257108
     RDKit          3D
Rangbatti
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.7753    0.9907    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.2857    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.1797    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -0.4484    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -0.7664    2.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -0.3816    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -0.0448   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    0.2172   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    0.5444   -2.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.1480   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038    0.4537   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    0.8240   -3.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    0.4216   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    0.0250   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.3272   -2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -0.2435   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -0.5727    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.8258    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.7529    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -1.0165    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -0.4239    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -0.3263   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -0.0137   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -0.5280    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -0.1739   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    0.1736   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.7457   -2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    1.4981   -2.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.6469    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -0.9517    2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    0.8932    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    1.2903    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    1.8392    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407   -1.1113    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -0.6319    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -0.9742    3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.6730   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    1.7242   -3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    0.9678   -3.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -0.0301   -3.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -1.0811    3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -1.0220    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -1.0748    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    2.2426   -1.5982 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 17 29  1  0
 29 30  2  0
 10  3  1  0
 25 16  1  0
 29  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 18 41  1  0
 20 42  1  0
 24 43  1  0
 28 44  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      10.669   1.540   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7                                                            
CONECT   13    6   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20    5   22                                                  
CONECT   22   21                                                            
CONECT   23   18                                                            
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   16   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    4                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0257108
HETATM    1  C1  UNL     1      -4.775   0.991   1.718  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.469  -0.286   0.971  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.116  -0.180   0.385  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.058  -0.448   1.292  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.370  -0.766   2.576  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.760  -0.382   0.856  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.552  -0.045  -0.487  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.586   0.217  -1.367  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.399   0.544  -2.672  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.919   0.148  -0.914  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.004   0.454  -1.854  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.773   0.824  -3.275  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.227   0.422  -1.513  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.830   0.025  -0.938  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.084   0.327  -2.152  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.954  -0.243  -0.033  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.754  -0.573   1.280  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.807  -0.826   2.140  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.136  -0.753   1.690  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.127  -1.016   2.600  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.353  -0.424   0.376  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.678  -0.326  -0.171  1.00  0.00           C  
HETATM   23  O6  UNL     1       5.789  -0.014  -1.409  1.00  0.00           O  
HETATM   24  O7  UNL     1       6.872  -0.528   0.472  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.255  -0.174  -0.467  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.461   0.174  -1.866  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.514  -0.746  -2.704  1.00  0.00           O  
HETATM   28  O9  UNL     1       3.594   1.498  -2.246  1.00  0.00           O  
HETATM   29  C20 UNL     1       0.361  -0.647   1.749  1.00  0.00           C  
HETATM   30  O10 UNL     1       0.207  -0.952   2.960  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.507   0.893   2.797  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.849   1.290   1.617  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.187   1.839   1.314  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.441  -1.111   1.769  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.234  -0.632   0.288  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.809  -0.974   3.317  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.707   0.673  -3.305  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.155   1.724  -3.401  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.786   0.968  -3.746  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.263  -0.030  -3.764  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.613  -1.081   3.164  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.109  -1.022   2.502  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.648  -1.075   0.092  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.800   2.243  -1.598  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   36
CONECT    6    7    7   29
CONECT    7    8   14
CONECT    8    9   10   10
CONECT    9   37
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   38   39   40
CONECT   14   15   15   16
CONECT   16   17   17   25
CONECT   17   18   29
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   20   42
CONECT   21   22   25   25
CONECT   22   23   23   24
CONECT   24   43
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   44
CONECT   29   30   30
END

HMDB0257108
     RDKit          3D
Rangbatti
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.7753    0.9907    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.2857    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.1797    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -0.4484    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -0.7664    2.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -0.3816    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -0.0448   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    0.2172   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    0.5444   -2.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.1480   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038    0.4537   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    0.8240   -3.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    0.4216   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    0.0250   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.3272   -2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -0.2435   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -0.5727    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.8258    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.7529    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -1.0165    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -0.4239    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -0.3263   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -0.0137   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -0.5280    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -0.1739   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    0.1736   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.7457   -2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    1.4981   -2.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.6469    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -0.9517    2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    0.8932    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    1.2903    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    1.8392    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407   -1.1113    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -0.6319    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -0.9742    3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.6730   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    1.7242   -3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    0.9678   -3.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -0.0301   -3.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -1.0811    3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -1.0220    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -1.0748    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    2.2426   -1.5982 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 17 29  1  0
 29 30  2  0
 10  3  1  0
 25 16  1  0
 29  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 18 41  1  0
 20 42  1  0
 24 43  1  0
 28 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylate	Generator
Lac resin, c.i. natural red 25	MeSH
Laccaic acid	MeSH
4-(4-Dimethylaminophenylazo) beta-lactoside	MeSH
Lac dye	MeSH

Chemical Formula

C₂₀H₁₄O₁₀

Average Molecular Weight

414.322

Monoisotopic Molecular Weight

414.058696651

IUPAC Name

7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid

Traditional Name

laque

CAS Registry Number

Not Available

SMILES

CCC1=C(O)C2=C(C(O)=C1C(C)=O)C(=O)C1=C(C(O)=O)C(C(O)=O)=C(O)C=C1C2=O

InChI Identifier

InChI=1S/C20H14O10/c1-3-6-9(5(2)21)17(25)14-13(15(6)23)16(24)7-4-8(22)11(19(27)28)12(20(29)30)10(7)18(14)26/h4,22-23,25H,3H2,1-2H3,(H,27,28)(H,29,30)

InChI Key

RHAXKFFKGZJUOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
2-naphthalenecarboxylic acid
1-naphthalenecarboxylic acid
1-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid or derivatives
Hydroxybenzoic acid
Salicylic acid or derivatives
Acetophenone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1.91	ALOGPS
logP	4.44	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	186.5 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.65 m³·mol⁻¹	ChemAxon
Polarizability	38.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	192.407	30932474
DeepCCS	[M-H]-	190.011	30932474
DeepCCS	[M-2H]-	222.894	30932474
DeepCCS	[M+Na]+	198.82	30932474
AllCCS	[M+H]+	192.5	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	194.9	32859911
AllCCS	[M+Na]+	195.6	32859911
AllCCS	[M-H]-	193.7	32859911
AllCCS	[M+Na-2H]-	193.7	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rangbatti	CCC1=C(O)C2=C(C(O)=C1C(C)=O)C(=O)C1=C(C(O)=O)C(C(O)=O)=C(O)C=C1C2=O	4862.1	Standard polar	33892256
Rangbatti	CCC1=C(O)C2=C(C(O)=C1C(C)=O)C(=O)C1=C(C(O)=O)C(C(O)=O)=C(O)C=C1C2=O	2058.5	Standard non polar	33892256
Rangbatti	CCC1=C(O)C2=C(C(O)=C1C(C)=O)C(=O)C1=C(C(O)=O)C(C(O)=O)=C(O)C=C1C2=O	3563.2	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 - Rangbatti GC-MS (Non-derivatized) - 70eV, Positive	splash10-052k-0019000000-9aa7ca848c7c56fb999f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rangbatti GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	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

4511276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Rangbatti (HMDB0257108)

MOL for HMDB0257108 (Rangbatti)

3D MOL for HMDB0257108 (Rangbatti)

3D SDF for HMDB0257108 (Rangbatti)

3D-SDF for HMDB0257108 (Rangbatti)

PDB for HMDB0257108 (Rangbatti)

3D PDB for HMDB0257108 (Rangbatti)

SMILES for HMDB0257108 (Rangbatti)

INCHI for HMDB0257108 (Rangbatti)

Structure for HMDB0257108 (Rangbatti)

3D Structure for HMDB0257108 (Rangbatti)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra