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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:21:13 UTC

Update Date

2021-09-26 23:11:32 UTC

HMDB ID

HMDB0256093

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Palomid 529

Description

Palomid 529 belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review a significant number of articles have been published on Palomid 529. This compound has been identified in human blood as reported by (PMID: 31557052 ). Palomid 529 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Palomid 529 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

  Mrv1652310211602262D          

 30 33  0  0  0  0            999 V2000
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 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
 12 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
M  END

HMDB0256093
     RDKit          3D
Palomid 529
 52 55  0  0  0  0  0  0  0  0999 V2000
    9.0104    1.6106   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932    0.4044    0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.0342    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -1.1555    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.5829    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -0.8275    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -1.2890    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.3311    0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -0.3783    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -1.3939    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -1.4258    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -2.4422    1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -2.4582    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -3.4524    1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -1.4556    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -1.4847    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664   -0.4627   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4503   -0.4634   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9575    0.6311    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8002   -0.0811   -1.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    0.5907   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.6386   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.3876   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -0.3479   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495    0.6934   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.6678   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.7148   -0.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    2.7918   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    0.3610    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    0.7847   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4306    2.4831    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    1.4764   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698    1.8191   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930   -1.7658    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365   -2.5247    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -2.2147    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -1.5344    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -2.2144    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130   -2.3055    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -1.4395   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359    1.4981    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9835    0.3405    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9334    1.0442    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6666   -0.5131   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898    1.4056   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    1.4755   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.5342   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    3.6243   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    3.2217   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    2.4146   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    0.9550   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    1.7167   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 26  9  1  0
 24 11  2  0
 23 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END

  Mrv1652310211602262D          

 30 33  0  0  0  0            999 V2000
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 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
 12 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256093

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(COC2=C(OC)C=C3C(OC(=O)C4=CC(=CC=C34)C(C)O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3

> <INCHI_KEY>
YEAHTLOYHVWAKW-UHFFFAOYSA-N

> <FORMULA>
C24H22O6

> <MOLECULAR_WEIGHT>
406.434

> <EXACT_MASS>
406.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.230405215756164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(1-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.8260120189999993

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.58929385317781

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978442868620025

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
112.176

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(1-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256093
     RDKit          3D
Palomid 529
 52 55  0  0  0  0  0  0  0  0999 V2000
    9.0104    1.6106   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932    0.4044    0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.0342    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -1.1555    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.5829    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -0.8275    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -1.2890    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.3311    0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -0.3783    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -1.3939    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -1.4258    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -2.4422    1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -2.4582    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -3.4524    1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -1.4556    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -1.4847    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664   -0.4627   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4503   -0.4634   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9575    0.6311    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8002   -0.0811   -1.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    0.5907   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.6386   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.3876   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -0.3479   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495    0.6934   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.6678   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.7148   -0.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    2.7918   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    0.3610    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    0.7847   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4306    2.4831    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    1.4764   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698    1.8191   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930   -1.7658    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365   -2.5247    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -2.2147    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -1.5344    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -2.2144    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130   -2.3055    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -1.4395   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359    1.4981    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9835    0.3405    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9334    1.0442    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6666   -0.5131   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898    1.4056   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    1.4755   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.5342   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    3.6243   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    3.2217   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    2.4146   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    0.9550   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    1.7167   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 26  9  1  0
 24 11  2  0
 23 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.366  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.676  -0.564   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.446  -1.897   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.804  -0.564   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26                                                            
CONECT   28   15   29                                                       
CONECT   29   28                                                            
CONECT   30    2                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0256093
HETATM    1  C1  UNL     1       9.010   1.611  -0.356  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.593   0.404   0.272  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.276   0.034   0.385  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.983  -1.156   1.011  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.666  -1.583   1.155  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.616  -0.827   0.674  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.194  -1.289   0.830  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.363  -0.331   0.253  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.993  -0.378   0.186  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.210  -1.394   0.686  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.170  -1.426   0.611  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.853  -2.442   1.118  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.158  -2.458   1.039  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.788  -3.452   1.537  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.887  -1.456   0.444  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.266  -1.485   0.367  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.966  -0.463  -0.237  1.00  0.00           C  
HETATM   18  C14 UNL     1      -7.450  -0.463  -0.337  1.00  0.00           C  
HETATM   19  C15 UNL     1      -7.958   0.631   0.575  1.00  0.00           C  
HETATM   20  O5  UNL     1      -7.800  -0.081  -1.651  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.263   0.591  -0.763  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.856   0.639  -0.694  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.167  -0.388  -0.089  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.790  -0.348  -0.018  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.050   0.693  -0.535  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.334   0.668  -0.428  1.00  0.00           C  
HETATM   27  O6  UNL     1       1.095   1.715  -0.946  1.00  0.00           O  
HETATM   28  C22 UNL     1       0.430   2.792  -1.577  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.923   0.361   0.049  1.00  0.00           C  
HETATM   30  C24 UNL     1       6.224   0.785  -0.094  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.431   2.483   0.002  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.945   1.476  -1.452  1.00  0.00           H  
HETATM   33  H3  UNL     1      10.070   1.819  -0.103  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.793  -1.766   1.397  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.436  -2.525   1.652  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.117  -2.215   0.211  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.963  -1.534   1.876  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.722  -2.214   1.167  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.813  -2.306   0.777  1.00  0.00           H  
HETATM   40  H10 UNL     1      -7.887  -1.440  -0.120  1.00  0.00           H  
HETATM   41  H11 UNL     1      -7.236   1.498   0.519  1.00  0.00           H  
HETATM   42  H12 UNL     1      -7.983   0.340   1.633  1.00  0.00           H  
HETATM   43  H13 UNL     1      -8.933   1.044   0.236  1.00  0.00           H  
HETATM   44  H14 UNL     1      -8.667  -0.513  -1.906  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.790   1.406  -1.242  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.347   1.475  -1.115  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.506   1.534  -1.023  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.096   3.624  -1.817  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.367   3.222  -0.902  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.133   2.415  -2.466  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.116   0.955  -0.328  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.485   1.717  -0.583  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   29
CONECT    7    8   36   37
CONECT    8    9
CONECT    9   10   10   26
CONECT   10   11   38
CONECT   11   12   24   24
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   23
CONECT   16   17   39
CONECT   17   18   21   21
CONECT   18   19   20   40
CONECT   19   41   42   43
CONECT   20   44
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24
CONECT   24   25
CONECT   25   26   26   47
CONECT   26   27
CONECT   27   28
CONECT   28   48   49   50
CONECT   29   30   30   51
CONECT   30   52
END

HMDB0256093
     RDKit          3D
Palomid 529
 52 55  0  0  0  0  0  0  0  0999 V2000
    9.0104    1.6106   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932    0.4044    0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.0342    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -1.1555    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.5829    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -0.8275    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -1.2890    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.3311    0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -0.3783    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -1.3939    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -1.4258    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -2.4422    1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -2.4582    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -3.4524    1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -1.4556    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -1.4847    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664   -0.4627   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4503   -0.4634   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9575    0.6311    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8002   -0.0811   -1.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    0.5907   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.6386   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.3876   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -0.3479   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495    0.6934   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.6678   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.7148   -0.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    2.7918   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    0.3610    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    0.7847   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4306    2.4831    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    1.4764   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698    1.8191   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930   -1.7658    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365   -2.5247    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -2.2147    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -1.5344    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -2.2144    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130   -2.3055    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -1.4395   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359    1.4981    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9835    0.3405    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9334    1.0442    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6666   -0.5131   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898    1.4056   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    1.4755   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.5342   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    3.6243   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    3.2217   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    2.4146   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    0.9550   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    1.7167   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 26  9  1  0
 24 11  2  0
 23 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
RES-529	MeSH

Chemical Formula

C₂₄H₂₂O₆

Average Molecular Weight

406.434

Monoisotopic Molecular Weight

406.141638428

IUPAC Name

8-(1-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]-6H-benzo[c]chromen-6-one

Traditional Name

8-(1-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(COC2=C(OC)C=C3C(OC(=O)C4=CC(=CC=C34)C(C)O)=C2)C=C1

InChI Identifier

InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3

InChI Key

YEAHTLOYHVWAKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Isocoumarin
Benzopyran
2-benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aromatic 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 (HMDB: HMDB0256093)

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	4.02	ALOGPS
logP	3.83	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.18 m³·mol⁻¹	ChemAxon
Polarizability	44.23 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	237.002	30932474
DeepCCS	[M+Na]+	212.558	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	197.3	32859911
AllCCS	[M+NH4]+	202.6	32859911
AllCCS	[M+Na]+	203.3	32859911
AllCCS	[M-H]-	199.0	32859911
AllCCS	[M+Na-2H]-	198.8	32859911
AllCCS	[M+HCOO]-	198.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palomid 529	COC1=CC=C(COC2=C(OC)C=C3C(OC(=O)C4=CC(=CC=C34)C(C)O)=C2)C=C1	4994.3	Standard polar	33892256
Palomid 529	COC1=CC=C(COC2=C(OC)C=C3C(OC(=O)C4=CC(=CC=C34)C(C)O)=C2)C=C1	3695.0	Standard non polar	33892256
Palomid 529	COC1=CC=C(COC2=C(OC)C=C3C(OC(=O)C4=CC(=CC=C34)C(C)O)=C2)C=C1	3984.9	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 - Palomid 529 GC-MS (Non-derivatized) - 70eV, Positive	splash10-01w3-1329000000-16908ca5b970c999edc3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palomid 529 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palomid 529 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palomid 529 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Palomid 529 10V, Positive-QTOF	splash10-052r-0009600000-88f7072c450570cd906c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palomid 529 20V, Positive-QTOF	splash10-052r-0019300000-3465df549b7b0b3569c6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palomid 529 40V, Positive-QTOF	splash10-0zfr-1295000000-c3a3e37e4f5b8cd8e46f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palomid 529 10V, Negative-QTOF	splash10-0a4i-0004900000-fb61fbc0f30626855976	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palomid 529 20V, Negative-QTOF	splash10-0a4r-0119300000-4e08fffb97922fdd839c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palomid 529 40V, Negative-QTOF	splash10-0c04-2944000000-a31362a66b529b80a462	2017-07-26	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

DB12812

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10171042

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 Palomid 529 (HMDB0256093)

MOL for HMDB0256093 (Palomid 529)

3D MOL for HMDB0256093 (Palomid 529)

3D SDF for HMDB0256093 (Palomid 529)

3D-SDF for HMDB0256093 (Palomid 529)

PDB for HMDB0256093 (Palomid 529)

3D PDB for HMDB0256093 (Palomid 529)

SMILES for HMDB0256093 (Palomid 529)

INCHI for HMDB0256093 (Palomid 529)

Structure for HMDB0256093 (Palomid 529)

3D Structure for HMDB0256093 (Palomid 529)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra