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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:46:21 UTC

Update Date

2021-09-26 22:54:20 UTC

HMDB ID

HMDB0245718

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-

Description

2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. Based on a literature review very few articles have been published on 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-naphthalenecarboxamide, 3-hydroxy-n-(2-methoxy-3-dibenzofuranyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 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


  Mrv0541 02241205082D          

 29 33  0  0  0  0            999 V2000
    4.0025    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   -1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502   -1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5473   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7403    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    1.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   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
  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
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 29  1  0  0  0  0
 24 29  1  0  0  0  0
M  END

HMDB0245718
     RDKit          3D
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-
 46 50  0  0  0  0  0  0  0  0999 V2000
   -1.2403    3.3818   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    2.1819   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    1.1640   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    1.2734   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.2668    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -0.8778    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -1.0297    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -0.0027    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -0.1084    0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.1877    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.2334    1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -1.1265    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.0043    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    0.0911    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.2304   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    1.3411   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259    0.3012    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -0.8398    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -0.9414    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -2.0633    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -2.1760    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -3.3166    1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.6772    0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -1.1241    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566   -1.5743    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551   -0.8117    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    0.4372   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.9206   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    0.1193    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    4.1721   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    3.1750   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    3.6999   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    2.1748   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -1.9651    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    0.7366   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.8830   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.0346   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    2.2311   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    0.3225    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -1.6857    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213   -2.9037    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -3.6842    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7474   -2.5710    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6800   -1.1815    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2774    1.0325   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445    1.9063   -0.6342 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  8  3  1  0
 21 12  1  0
 29 24  1  0
 29  5  1  0
 19 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END


  Mrv0541 02241205082D          

 29 33  0  0  0  0            999 V2000
    4.0025    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   -1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502   -1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5473   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7403    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    1.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   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
  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
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 29  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245718

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(NC(=O)C2=C(O)C=C3C=CC=CC3=C2)C=C2OC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H17NO4/c1-28-23-12-17-16-8-4-5-9-21(16)29-22(17)13-19(23)25-24(27)18-10-14-6-2-3-7-15(14)11-20(18)26/h2-13,26H,1H3,(H,25,27)

> <INCHI_KEY>
CZPWGRUUELIMPA-UHFFFAOYSA-N

> <FORMULA>
C24H17NO4

> <MOLECULAR_WEIGHT>
383.3961

> <EXACT_MASS>
383.115758037

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.47095563186922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-N-{4-methoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}naphthalene-2-carboxamide

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.771372072

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.829439661564

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.677799360482775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.508739322062002

> <JCHEM_POLAR_SURFACE_AREA>
71.7

> <JCHEM_REFRACTIVITY>
111.65460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-{4-methoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}naphthalene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245718
     RDKit          3D
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-
 46 50  0  0  0  0  0  0  0  0999 V2000
   -1.2403    3.3818   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    2.1819   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    1.1640   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    1.2734   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.2668    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -0.8778    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -1.0297    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -0.0027    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -0.1084    0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.1877    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.2334    1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -1.1265    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.0043    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    0.0911    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.2304   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    1.3411   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259    0.3012    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -0.8398    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -0.9414    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -2.0633    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -2.1760    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -3.3166    1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.6772    0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -1.1241    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566   -1.5743    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551   -0.8117    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    0.4372   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.9206   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    0.1193    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    4.1721   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    3.1750   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    3.6999   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    2.1748   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -1.9651    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    0.7366   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.8830   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.0346   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    2.2311   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    0.3225    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -1.6857    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213   -2.9037    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -3.6842    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7474   -2.5710    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6800   -1.1815    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2774    1.0325   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445    1.9063   -0.6342 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  8  3  1  0
 21 12  1  0
 29 24  1  0
 29  5  1  0
 19 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       7.471   4.523   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.947   3.059   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.899   0.130   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.930   1.274   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.454   2.739   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.436   0.954   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.912  -0.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.418  -0.831   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.894  -2.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.400  -2.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.431  -1.471   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.955  -0.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.449   0.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.973   1.778   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.466   2.098   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.991   3.563   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   12   22                                                  
CONECT   22   21                                                            
CONECT   23    6   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    5   24                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0245718
HETATM    1  C1  UNL     1      -1.240   3.382  -1.249  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.687   2.182  -0.743  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.501   1.164  -0.315  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.864   1.273  -0.363  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.699   0.267   0.060  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.113  -0.878   0.543  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.715  -1.030   0.609  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.908  -0.003   0.178  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.505  -0.108   0.224  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.272  -1.188   0.680  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.758  -2.233   1.120  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.746  -1.126   0.656  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.363   0.004   0.181  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.749   0.091   0.146  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.387   1.230  -0.333  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.761   1.341  -0.378  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.526   0.301   0.062  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.933  -0.840   0.542  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.546  -0.941   0.583  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.917  -2.063   1.054  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.512  -2.176   1.100  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.993  -3.317   1.580  1.00  0.00           O  
HETATM   23  O4  UNL     1      -4.096  -1.677   0.879  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.270  -1.124   0.644  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.557  -1.574   0.832  1.00  0.00           C  
HETATM   26  C21 UNL     1      -7.655  -0.812   0.509  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.410   0.437  -0.017  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.143   0.921  -0.219  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.064   0.119   0.120  1.00  0.00           C  
HETATM   30  H1  UNL     1      -0.476   4.172  -1.362  1.00  0.00           H  
HETATM   31  H2  UNL     1      -1.788   3.175  -2.193  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.022   3.700  -0.505  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.358   2.175  -0.744  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.366  -1.965   1.004  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.022   0.737  -0.131  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.828   0.883  -0.190  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.762   2.035  -0.673  1.00  0.00           H  
HETATM   38  H9  UNL     1       7.226   2.231  -0.752  1.00  0.00           H  
HETATM   39  H10 UNL     1       8.620   0.323   0.054  1.00  0.00           H  
HETATM   40  H11 UNL     1       7.492  -1.686   0.899  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.521  -2.904   1.409  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.145  -3.684   1.733  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.747  -2.571   1.252  1.00  0.00           H  
HETATM   44  H15 UNL     1      -8.680  -1.182   0.663  1.00  0.00           H  
HETATM   45  H16 UNL     1      -8.277   1.033  -0.269  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.945   1.906  -0.634  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   33
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   35
CONECT   10   11   11   12
CONECT   12   13   13   21
CONECT   13   14   36
CONECT   14   15   15   19
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20
CONECT   20   21   21   41
CONECT   21   22
CONECT   22   42
CONECT   23   24
CONECT   24   25   25   29
CONECT   25   26   43
CONECT   26   27   27   44
CONECT   27   28   45
CONECT   28   29   29   46
END

HMDB0245718
     RDKit          3D
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-
 46 50  0  0  0  0  0  0  0  0999 V2000
   -1.2403    3.3818   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    2.1819   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    1.1640   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    1.2734   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.2668    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -0.8778    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -1.0297    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -0.0027    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -0.1084    0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.1877    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.2334    1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -1.1265    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.0043    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    0.0911    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.2304   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    1.3411   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259    0.3012    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -0.8398    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -0.9414    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -2.0633    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -2.1760    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -3.3166    1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.6772    0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -1.1241    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566   -1.5743    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551   -0.8117    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    0.4372   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.9206   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    0.1193    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    4.1721   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    3.1750   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    3.6999   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    2.1748   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -1.9651    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    0.7366   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.8830   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.0346   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    2.2311   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    0.3225    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -1.6857    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213   -2.9037    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -3.6842    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7474   -2.5710    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6800   -1.1815    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2774    1.0325   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445    1.9063   -0.6342 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  8  3  1  0
 21 12  1  0
 29 24  1  0
 29  5  1  0
 19 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-N-{4-methoxy-8-oxatricyclo[7.4.0.0,]trideca-1(13),2,4,6,9,11-hexaen-5-yl}naphthalene-2-carboximidate	HMDB
3-Hydroxy-N-{4-methoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}naphthalene-2-carboximidate	HMDB

Chemical Formula

C₂₄H₁₇NO₄

Average Molecular Weight

383.3961

Monoisotopic Molecular Weight

383.115758037

IUPAC Name

3-hydroxy-N-{4-methoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}naphthalene-2-carboxamide

Traditional Name

3-hydroxy-N-{4-methoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}naphthalene-2-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=C(NC(=O)C2=C(O)C=C3C=CC=CC3=C2)C=C2OC3=CC=CC=C3C2=C1

InChI Identifier

InChI=1S/C24H17NO4/c1-28-23-12-17-16-8-4-5-9-21(16)29-22(17)13-19(23)25-24(27)18-10-14-6-2-3-7-15(14)11-20(18)26/h2-13,26H,1H3,(H,25,27)

InChI Key

CZPWGRUUELIMPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
2-naphthalenecarboxamide
2-naphthalenecarboxylic acid or derivatives
2-naphthol
Salicylic acid or derivatives
Naphthalene
Methoxyaniline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Furan
Heteroaromatic compound
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
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	4.95	ALOGPS
logP	4.77	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.65 m³·mol⁻¹	ChemAxon
Polarizability	40.47 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.353	30932474
DeepCCS	[M-H]-	192.995	30932474
DeepCCS	[M-2H]-	226.746	30932474
DeepCCS	[M+Na]+	201.925	30932474
AllCCS	[M+H]+	193.2	32859911
AllCCS	[M+H-H2O]+	190.4	32859911
AllCCS	[M+NH4]+	195.8	32859911
AllCCS	[M+Na]+	196.6	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	188.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	20.9196 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3474.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	635.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	262.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	339.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	513.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	902.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1006.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	79.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1767.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	782.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2141.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	620.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	600.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	443.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	321.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-	COC1=C(NC(=O)C2=C(O)C=C3C=CC=CC3=C2)C=C2OC3=CC=CC=C3C2=C1	5012.0	Standard polar	33892256
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-	COC1=C(NC(=O)C2=C(O)C=C3C=CC=CC3=C2)C=C2OC3=CC=CC=C3C2=C1	3342.5	Standard non polar	33892256
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-	COC1=C(NC(=O)C2=C(O)C=C3C=CC=CC3=C2)C=C2OC3=CC=CC=C3C2=C1	4060.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-,2TMS,isomer #1	COC1=CC2=C(C=C1N(C(=O)C1=CC3=CC=CC=C3C=C1O[Si](C)(C)C)[Si](C)(C)C)OC1=CC=CC=C12	3786.6	Semi standard non polar	33892256
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-,2TMS,isomer #1	COC1=CC2=C(C=C1N(C(=O)C1=CC3=CC=CC=C3C=C1O[Si](C)(C)C)[Si](C)(C)C)OC1=CC=CC=C12	3707.7	Standard non polar	33892256
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-,2TMS,isomer #1	COC1=CC2=C(C=C1N(C(=O)C1=CC3=CC=CC=C3C=C1O[Si](C)(C)C)[Si](C)(C)C)OC1=CC=CC=C12	4319.6	Standard polar	33892256
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-,2TBDMS,isomer #1	COC1=CC2=C(C=C1N(C(=O)C1=CC3=CC=CC=C3C=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1=CC=CC=C12	4250.5	Semi standard non polar	33892256
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-,2TBDMS,isomer #1	COC1=CC2=C(C=C1N(C(=O)C1=CC3=CC=CC=C3C=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1=CC=CC=C12	4087.1	Standard non polar	33892256
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-,2TBDMS,isomer #1	COC1=CC2=C(C=C1N(C(=O)C1=CC3=CC=CC=C3C=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1=CC=CC=C12	4409.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0915000000-7a0974b93f60f7aff2cf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- GC-MS (TBDMS_1_2) - 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 - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 10V, Positive-QTOF	splash10-001i-0209000000-5ebf7bd97de2c3b3f6bc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 20V, Positive-QTOF	splash10-00di-0913000000-af752cc624244be9afa2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 40V, Positive-QTOF	splash10-00dl-0900000000-2eb3fd95f4a8ec458796	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 10V, Negative-QTOF	splash10-001i-0009000000-b4b89d39f69f5f44e0c4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 20V, Negative-QTOF	splash10-001i-0429000000-04f69440b93ffda6180e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 40V, Negative-QTOF	splash10-0006-2900000000-aa274a83ac9fbc3c9042	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 10V, Positive-QTOF	splash10-001i-0209000000-df520a53a1c7a34c6df7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 20V, Positive-QTOF	splash10-00di-0901000000-ad63b819e5f7e8b7fbf0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 40V, Positive-QTOF	splash10-00di-0911000000-de9d659ef3a8f87f9ff9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 10V, Negative-QTOF	splash10-001i-0009000000-cdcae5c01b526bddd1d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 20V, Negative-QTOF	splash10-001i-0009000000-3003ba852a183bb4059e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- 40V, Negative-QTOF	splash10-00kf-0902000000-d926470c2475a4ce8c74	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

68388

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75883

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 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- (HMDB0245718)

MOL for HMDB0245718 (2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-)

3D MOL for HMDB0245718 (2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-)

3D SDF for HMDB0245718 (2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-)

3D-SDF for HMDB0245718 (2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-)

PDB for HMDB0245718 (2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-)

3D PDB for HMDB0245718 (2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-)

SMILES for HMDB0245718 (2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-)

INCHI for HMDB0245718 (2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-)

Structure for HMDB0245718 (2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-)

3D Structure for HMDB0245718 (2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra