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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:47:33 UTC

Update Date

2021-09-26 22:52:32 UTC

HMDB ID

HMDB0244646

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid

Description

6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review a small amount of articles have been published on 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1h-indole-3-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid 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

HMDB0244646
     RDKit          3D
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid
 40 43  0  0  0  0  0  0  0  0999 V2000
    6.2838   -0.9698    2.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -1.0765    1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -1.8970    2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.3325    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.0459   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    0.6438   -1.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    0.6522   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498    1.1625   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    1.0645   -1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    1.7490   -2.7484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.4591   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    0.3939   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    0.8114    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.7820    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.3232    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    0.3522    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    1.2917    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086   -0.9603    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -0.8792   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    0.5221   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.0906   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.0633   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -0.0479    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    0.0414   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -2.9021    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -0.1281   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    1.0501   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    1.6462   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    1.1713    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    1.1097    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    1.9511    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -0.9143    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -1.8339    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -1.6568   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6098   -1.0218   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    1.2819   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    0.7712   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -0.4563   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -0.4040   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.5428    1.1943 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  2  0
 24  4  1  0
 24  7  1  0
 22 12  1  0
 20 16  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END

  Mrv1652309102123472D          

 24 27  0  0  0  0            999 V2000
    7.3765    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781    2.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086    4.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5183    4.0348    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  1  0  0  0  0
  1  4  1  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  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
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244646

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CNC2=CC(Cl)=C(C=C12)C1=CC=C(C=C1)C1(O)CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)

> <INCHI_KEY>
FHQXLWCFSUSXBF-UHFFFAOYSA-N

> <FORMULA>
C19H16ClNO3

> <MOLECULAR_WEIGHT>
341.79

> <EXACT_MASS>
341.0818711

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88903929208862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.047412903333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.186344259398357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.519383277578117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1539758179634205

> <JCHEM_POLAR_SURFACE_AREA>
73.32000000000001

> <JCHEM_REFRACTIVITY>
92.8594

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244646
     RDKit          3D
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid
 40 43  0  0  0  0  0  0  0  0999 V2000
    6.2838   -0.9698    2.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -1.0765    1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -1.8970    2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.3325    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.0459   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    0.6438   -1.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    0.6522   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498    1.1625   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    1.0645   -1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    1.7490   -2.7484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.4591   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    0.3939   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    0.8114    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.7820    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.3232    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    0.3522    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    1.2917    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086   -0.9603    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -0.8792   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    0.5221   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.0906   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.0633   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -0.0479    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    0.0414   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -2.9021    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -0.1281   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    1.0501   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    1.6462   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    1.1713    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    1.1097    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    1.9511    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -0.9143    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -1.8339    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -1.6568   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6098   -1.0218   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    1.2819   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    0.7712   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -0.4563   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -0.4040   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.5428    1.1943 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  2  0
 24  4  1  0
 24  7  1  0
 22 12  1  0
 20 16  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      13.769   6.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.652   5.576   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.709   7.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.143   5.874   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.680   6.698   0.000  0.00  0.00           O+0
HETATM   23 Cl   UNK     0       7.591   1.303   0.000  0.00  0.00          Cl+0
HETATM   24  O   UNK     0      10.301   7.532   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5   24                                             
CONECT    4    3    1                                                       
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   16                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   12                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0244646
HETATM    1  O1  UNL     1       6.284  -0.970   2.354  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.164  -1.076   1.757  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.220  -1.897   2.350  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.011  -0.332   0.521  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.099   0.046  -0.295  1.00  0.00           C  
HETATM    6  N1  UNL     1       5.577   0.644  -1.370  1.00  0.00           N  
HETATM    7  C4  UNL     1       4.219   0.652  -1.258  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.250   1.162  -2.082  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.930   1.065  -1.723  1.00  0.00           C  
HETATM   10 CL1  UNL     1       0.664   1.749  -2.748  1.00  0.00          CL  
HETATM   11  C7  UNL     1       1.496   0.459  -0.539  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.079   0.394  -0.221  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.426   0.811   1.004  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.775   0.782   1.301  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.694   0.323   0.362  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.139   0.352   0.709  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.456   1.292   1.692  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.809  -0.960   0.984  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.497  -0.879  -0.355  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.040   0.522  -0.496  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.188  -0.091  -0.847  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.847  -0.063  -1.144  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.478  -0.048   0.274  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.832   0.041  -0.072  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.474  -2.902   2.422  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.126  -0.128  -0.056  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.102   1.050  -2.175  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.544   1.646  -3.010  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.288   1.171   1.734  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.149   1.110   2.257  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.082   1.951   1.329  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.552  -0.914   1.825  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.143  -1.834   1.142  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.032  -1.657  -1.021  1.00  0.00           H  
HETATM   35  H11 UNL     1      -6.610  -1.022  -0.309  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.828   1.282  -0.335  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.489   0.771  -1.438  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.874  -0.456  -1.605  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.465  -0.404  -2.115  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.262  -0.543   1.194  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5    5   24
CONECT    5    6   26
CONECT    6    7   27
CONECT    7    8    8   24
CONECT    8    9   28
CONECT    9   10   11   11
CONECT   11   12   23
CONECT   12   13   13   22
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16   21
CONECT   16   17   18   20
CONECT   17   31
CONECT   18   19   32   33
CONECT   19   20   34   35
CONECT   20   36   37
CONECT   21   22   22   38
CONECT   22   39
CONECT   23   24   24   40
END

HMDB0244646
     RDKit          3D
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid
 40 43  0  0  0  0  0  0  0  0999 V2000
    6.2838   -0.9698    2.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -1.0765    1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -1.8970    2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.3325    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.0459   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    0.6438   -1.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    0.6522   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498    1.1625   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    1.0645   -1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    1.7490   -2.7484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.4591   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    0.3939   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    0.8114    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.7820    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.3232    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    0.3522    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    1.2917    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086   -0.9603    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -0.8792   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    0.5221   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.0906   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.0633   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -0.0479    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    0.0414   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -2.9021    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -0.1281   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    1.0501   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    1.6462   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    1.1713    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    1.1097    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    1.9511    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -0.9143    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -1.8339    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -1.6568   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6098   -1.0218   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    1.2819   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    0.7712   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -0.4563   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -0.4040   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.5428    1.1943 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  2  0
 24  4  1  0
 24  7  1  0
 22 12  1  0
 20 16  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylate	Generator
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid	MeSH

Chemical Formula

C₁₉H₁₆ClNO₃

Average Molecular Weight

341.79

Monoisotopic Molecular Weight

341.0818711

IUPAC Name

6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid

Traditional Name

6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CNC2=CC(Cl)=C(C=C12)C1=CC=C(C=C1)C1(O)CCC1

InChI Identifier

InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)

InChI Key

FHQXLWCFSUSXBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Indole
Pyrrole-3-carboxylic acid or derivatives
Pyrrole-3-carboxylic acid
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
Vinylogous amide
Tertiary alcohol
Pyrrole
Cyclobutanol
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.21	ALOGPS
logP	4.05	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.86 m³·mol⁻¹	ChemAxon
Polarizability	35.89 Å³	ChemAxon
Number of Rings	4	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-2H]-	212.136	30932474
DeepCCS	[M+Na]+	187.329	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid	OC(=O)C1=CNC2=CC(Cl)=C(C=C12)C1=CC=C(C=C1)C1(O)CCC1	4214.3	Standard polar	33892256
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid	OC(=O)C1=CNC2=CC(Cl)=C(C=C12)C1=CC=C(C=C1)C1(O)CCC1	3070.4	Standard non polar	33892256
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid	OC(=O)C1=CNC2=CC(Cl)=C(C=C12)C1=CC=C(C=C1)C1(O)CCC1	3568.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C2=CC(Cl)=C(C3=CC=C(C4(O[Si](C)(C)C)CCC4)C=C3)C=C12	3289.3	Semi standard non polar	33892256
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C2=CC(Cl)=C(C3=CC=C(C4(O[Si](C)(C)C)CCC4)C=C3)C=C12	3320.2	Standard non polar	33892256
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C2=CC(Cl)=C(C3=CC=C(C4(O[Si](C)(C)C)CCC4)C=C3)C=C12	3423.6	Standard polar	33892256
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(C3=CC=C(C4(O[Si](C)(C)C(C)(C)C)CCC4)C=C3)C=C12	3912.2	Semi standard non polar	33892256
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(C3=CC=C(C4(O[Si](C)(C)C(C)(C)C)CCC4)C=C3)C=C12	4000.8	Standard non polar	33892256
6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(C3=CC=C(C4(O[Si](C)(C)C(C)(C)C)CCC4)C=C3)C=C12	3586.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fv-9057000000-44dd29dd2ab4bc1bb608	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid GC-MS (TBDMS_2_3) - 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 - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid 10V, Positive-QTOF	splash10-00dl-0009000000-8c91d375dca95a108fee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid 20V, Positive-QTOF	splash10-00di-0009000000-27e33dc98213ea728098	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid 40V, Positive-QTOF	splash10-0544-0094000000-273662b0b0c5ace0f732	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid 10V, Negative-QTOF	splash10-0006-0009000000-49d854c4ae6dd790249f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid 20V, Negative-QTOF	splash10-0036-4095000000-961bd74074a1d4737164	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid 40V, Negative-QTOF	splash10-001i-9021000000-65671c8f3451bdac6d37	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

Not Available

Chemspider ID

58825074

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71748255

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 6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid (HMDB0244646)

MOL for HMDB0244646 (6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid)

3D MOL for HMDB0244646 (6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid)

3D SDF for HMDB0244646 (6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid)

3D-SDF for HMDB0244646 (6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid)

PDB for HMDB0244646 (6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid)

3D PDB for HMDB0244646 (6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid)

SMILES for HMDB0244646 (6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid)

INCHI for HMDB0244646 (6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid)

Structure for HMDB0244646 (6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid)

3D Structure for HMDB0244646 (6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra