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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:54:40 UTC

Update Date

2021-09-26 23:07:40 UTC

HMDB ID

HMDB0253995

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lavendustin A

Description

Lavendustin A belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Based on a literature review a significant number of articles have been published on Lavendustin A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lavendustin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lavendustin A 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


  Mrv1533004171515152D          

 28 30  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0253995
     RDKit          3D
Lavendustin A
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.1399    4.2743    0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    3.1717    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    2.4423   -0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    2.5610    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    1.3036    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    0.6225    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -0.6586   -0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -1.3362   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -1.7465   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -1.5570    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -1.9698    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -2.6042    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -2.8088   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -2.3918   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -2.6153   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.3019    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.6817   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.4120   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.9967   -1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    2.1288   -2.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.4378   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -0.6833   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.2094   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -2.3296    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    1.2480    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.4823    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    3.1523    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    4.3931    2.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    2.5840   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    0.8239   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -2.2202   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.6497   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.0760    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.8197    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601   -2.9444    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -3.3130   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -3.0762   -2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -1.3558    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -2.3710   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.8394   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    3.0508   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.8919   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   -1.1067   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -2.7321    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    0.7552    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    2.9914    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    4.9960    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  4  1  0
 14  9  1  0
 23 17  1  0
  3 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END


  Mrv1533004171515152D          

 28 30  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253995

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(=CC=C1O)N(CC1=CC=CC=C1O)CC1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)

> <INCHI_KEY>
ULTTYPMRMMDONC-UHFFFAOYSA-N

> <FORMULA>
C21H19NO6

> <MOLECULAR_WEIGHT>
381.384

> <EXACT_MASS>
381.121237336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.96947860700039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.452511710984076

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.026590243654224

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4733345208885757

> <JCHEM_PKA_STRONGEST_BASIC>
1.7482730769030528

> <JCHEM_POLAR_SURFACE_AREA>
121.46000000000001

> <JCHEM_REFRACTIVITY>
104.8916

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253995
     RDKit          3D
Lavendustin A
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.1399    4.2743    0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    3.1717    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    2.4423   -0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    2.5610    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    1.3036    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    0.6225    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -0.6586   -0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -1.3362   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -1.7465   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -1.5570    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -1.9698    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -2.6042    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -2.8088   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -2.3918   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -2.6153   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.3019    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.6817   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.4120   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.9967   -1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    2.1288   -2.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.4378   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -0.6833   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.2094   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -2.3296    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    1.2480    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.4823    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    3.1523    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    4.3931    2.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    2.5840   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    0.8239   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -2.2202   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.6497   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.0760    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.8197    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601   -2.9444    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -3.3130   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -3.0762   -2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -1.3558    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -2.3710   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.8394   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    3.0508   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.8919   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   -1.1067   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -2.7321    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    0.7552    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    2.9914    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    4.9960    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  4  1  0
 14  9  1  0
 23 17  1  0
  3 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    6   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   11   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0253995
HETATM    1  O1  UNL     1      -3.140   4.274   0.764  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.719   3.172   0.397  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.589   2.442  -0.455  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.445   2.561   0.746  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.135   1.304   0.237  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.028   0.623   0.490  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.317  -0.659  -0.038  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.668  -1.336  -0.831  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.881  -1.746  -0.133  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.099  -1.557   1.211  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.252  -1.970   1.857  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.245  -2.604   1.146  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.050  -2.809  -0.215  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.898  -2.392  -0.842  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.737  -2.615  -2.213  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.585  -1.302   0.187  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.732  -0.682  -0.459  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.598   0.412  -1.259  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.674   0.997  -1.887  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.514   2.129  -2.711  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.918   0.438  -1.684  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.115  -0.683  -0.876  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.988  -1.209  -0.282  1.00  0.00           C  
HETATM   24  O5  UNL     1       4.196  -2.330   0.525  1.00  0.00           O  
HETATM   25  C19 UNL     1       0.960   1.248   1.320  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.686   2.482   1.835  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.526   3.152   1.550  1.00  0.00           C  
HETATM   28  O6  UNL     1      -0.738   4.393   2.102  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.426   2.584  -1.451  1.00  0.00           H  
HETATM   30  H2  UNL     1      -1.867   0.824  -0.411  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.219  -2.220  -1.380  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.985  -0.650  -1.672  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.357  -1.076   1.809  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.420  -1.820   2.914  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.160  -2.944   1.610  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.850  -3.313  -0.760  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.454  -3.076  -2.741  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.737  -1.356   1.309  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.543  -2.371  -0.116  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.625   0.839  -1.422  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.580   3.051  -2.303  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.780   0.892  -2.177  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.105  -1.107  -0.731  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.386  -2.732   0.971  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.899   0.755   1.556  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.389   2.991   2.481  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.494   4.996   2.034  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5    5   27
CONECT    5    6   30
CONECT    6    7   25   25
CONECT    7    8   16
CONECT    8    9   31   32
CONECT    9   10   10   14
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15
CONECT   15   37
CONECT   16   17   38   39
CONECT   17   18   18   23
CONECT   18   19   40
CONECT   19   20   21   21
CONECT   20   41
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   24
CONECT   24   44
CONECT   25   26   45
CONECT   26   27   27   46
CONECT   27   28
CONECT   28   47
END

HMDB0253995
     RDKit          3D
Lavendustin A
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.1399    4.2743    0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    3.1717    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    2.4423   -0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    2.5610    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    1.3036    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    0.6225    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -0.6586   -0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -1.3362   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -1.7465   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -1.5570    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -1.9698    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -2.6042    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -2.8088   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -2.3918   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -2.6153   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.3019    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.6817   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.4120   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.9967   -1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    2.1288   -2.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.4378   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -0.6833   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.2094   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -2.3296    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    1.2480    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.4823    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    3.1523    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    4.3931    2.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    2.5840   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    0.8239   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -2.2202   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.6497   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.0760    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.8197    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601   -2.9444    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -3.3130   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -3.0762   -2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -1.3558    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -2.3710   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.8394   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    3.0508   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.8919   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   -1.1067   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -2.7321    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    0.7552    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    2.9914    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    4.9960    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  4  1  0
 14  9  1  0
 23 17  1  0
  3 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Amino-((N-2,5-dihydroxybenzyl)-n'-2-hydroxybenzyl)aminosalicylic acid	MeSH
5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoate	Generator

Chemical Formula

C₂₁H₁₉NO₆

Average Molecular Weight

381.384

Monoisotopic Molecular Weight

381.121237336

IUPAC Name

5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

Traditional Name

5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(=CC=C1O)N(CC1=CC=CC=C1O)CC1=CC(O)=CC=C1O

InChI Identifier

InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)

InChI Key

ULTTYPMRMMDONC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Aminobenzoic acid
Aminobenzoic acid or derivatives
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Benzoic acid or derivatives
Benzoic acid
P-aminophenol
Aminophenol
Benzoyl
Benzylamine
Hydroquinone
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Vinylogous acid
Amino acid
Tertiary amine
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
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)

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	3.53	ALOGPS
logP	4.45	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	1.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	121.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.89 m³·mol⁻¹	ChemAxon
Polarizability	37.97 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.301	30932474
DeepCCS	[M-H]-	174.943	30932474
DeepCCS	[M-2H]-	208.884	30932474
DeepCCS	[M+Na]+	184.039	30932474
AllCCS	[M+H]+	188.5	32859911
AllCCS	[M+H-H2O]+	186.0	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.5	32859911
AllCCS	[M-H]-	182.2	32859911
AllCCS	[M+Na-2H]-	181.4	32859911
AllCCS	[M+HCOO]-	180.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lavendustin A	OC(=O)C1=CC(=CC=C1O)N(CC1=CC=CC=C1O)CC1=CC(O)=CC=C1O	4583.0	Standard polar	33892256
Lavendustin A	OC(=O)C1=CC(=CC=C1O)N(CC1=CC=CC=C1O)CC1=CC(O)=CC=C1O	3120.4	Standard non polar	33892256
Lavendustin A	OC(=O)C1=CC(=CC=C1O)N(CC1=CC=CC=C1O)CC1=CC(O)=CC=C1O	4004.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lavendustin A,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(CC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)CC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4377.7	Semi standard non polar	33892256
Lavendustin A,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(CC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)CC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3931.4	Standard non polar	33892256
Lavendustin A,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(CC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)CC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4040.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0964000000-d51e5ad3594d16ea5382	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavendustin A GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	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 - Lavendustin A 10V, Positive-QTOF	splash10-001i-0509000000-6f1f64756e0761eab1db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavendustin A 20V, Positive-QTOF	splash10-08gl-0498000000-02d3a60780d6a1e050dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavendustin A 40V, Positive-QTOF	splash10-0a4l-5791000000-49aa4d6c5ddd054e7e01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavendustin A 10V, Negative-QTOF	splash10-001i-0229000000-c67370146171400716e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavendustin A 20V, Negative-QTOF	splash10-0ik9-0790000000-6e600eb544e9077c518c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavendustin A 40V, Negative-QTOF	splash10-0w4i-2492000000-0189e74d79927110f950	2021-10-12	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

C00028455

Chemspider ID

3757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3894

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 Lavendustin A (HMDB0253995)

MOL for HMDB0253995 (Lavendustin A)

3D MOL for HMDB0253995 (Lavendustin A)

3D SDF for HMDB0253995 (Lavendustin A)

3D-SDF for HMDB0253995 (Lavendustin A)

PDB for HMDB0253995 (Lavendustin A)

3D PDB for HMDB0253995 (Lavendustin A)

SMILES for HMDB0253995 (Lavendustin A)

INCHI for HMDB0253995 (Lavendustin A)

Structure for HMDB0253995 (Lavendustin A)

3D Structure for HMDB0253995 (Lavendustin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra