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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:13:42 UTC

Update Date

2021-09-26 23:09:02 UTC

HMDB ID

HMDB0254780

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid

Description

(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. Based on a literature review very few articles have been published on (S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-3-(6-methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic 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

  Mrv1652309112116142D          

 32 35  0  0  0  0            999 V2000
   -8.4587    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382    1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328    1.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039   -0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4889    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546   -1.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3395   -1.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1901   -2.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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  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
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
M  END

HMDB0254780
     RDKit          3D
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyri...
 61 64  0  0  0  0  0  0  0  0999 V2000
   -8.1741    0.3833    3.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    0.2246    3.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    0.3587    2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    0.1860    3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.3123    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    0.6142    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.7586   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    0.9963   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    1.1423   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    1.0661   -2.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    1.3637   -4.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -0.2910   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -1.6991   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -2.4325   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -1.4067   -0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.6726   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.7411   -2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -2.0226   -2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.9568   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.1626   -2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    1.1059   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    0.8919   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -0.2355    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.1267   -0.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -0.4380    1.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888    0.6204    2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    1.9616    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318    1.8617    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.1526   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    0.9118    0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    0.7837    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    0.6534    1.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4092    0.8750    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6619   -0.5889    3.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5408    1.0348    4.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.0527    4.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4536    1.7328   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2733    1.9687   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    2.1443   -4.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -1.9191   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -2.1102   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -2.7683    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -3.3297   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -0.7643   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.5476   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.7826   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -2.5292   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -3.0240   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -1.9863   -3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    0.2876   -3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    1.9997   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115   -1.3624    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    0.4737    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    0.5758    3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939    2.7601    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    2.0986    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    2.8524   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    1.4192    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    1.0230   -0.4900 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
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  8  9  1  0
  9 10  2  0
  9 11  1  0
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 23 25  1  0
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 29 30  2  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29 12  1  0
 24 19  1  0
 28 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 11 41  1  0
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 28 59  1  0
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 31 61  1  0
M  END

  Mrv1652309112116142D          

 32 35  0  0  0  0            999 V2000
   -8.4587    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382    1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328    1.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039   -0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4889    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546   -1.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3395   -1.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1901   -2.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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  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
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  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254780

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC=C(C=C1)C(CC(O)=O)N1CCN(CCCC2=NC3=C(CCCN3)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)

> <INCHI_KEY>
HGFOOLONGOBCMP-UHFFFAOYSA-N

> <FORMULA>
C23H29N5O4

> <MOLECULAR_WEIGHT>
439.516

> <EXACT_MASS>
439.221954434

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.990103882164625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(6-methoxypyridin-3-yl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl}propanoic acid

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
-0.3066141755665571

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.973626151702761

> <JCHEM_PKA_STRONGEST_BASIC>
6.521604451763879

> <JCHEM_POLAR_SURFACE_AREA>
107.89

> <JCHEM_REFRACTIVITY>
120.2528

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-methoxypyridin-3-yl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254780
     RDKit          3D
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyri...
 61 64  0  0  0  0  0  0  0  0999 V2000
   -8.1741    0.3833    3.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    0.2246    3.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    0.3587    2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    0.1860    3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.3123    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    0.6142    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.7586   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    0.9963   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    1.1423   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    1.0661   -2.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    1.3637   -4.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -0.2910   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -1.6991   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -2.4325   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -1.4067   -0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.6726   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.7411   -2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -2.0226   -2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.9568   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.1626   -2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    1.1059   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    0.8919   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -0.2355    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.1267   -0.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -0.4380    1.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888    0.6204    2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    1.9616    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318    1.8617    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.1526   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    0.9118    0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    0.7837    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    0.6534    1.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4092    0.8750    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6619   -0.5889    3.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5408    1.0348    4.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.0527    4.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    0.1848    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    1.7328   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    0.1509   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    1.9687   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    2.1443   -4.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -1.9191   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -2.1102   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -2.7683    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -3.3297   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -0.7643   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.5476   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.7826   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -2.5292   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -3.0240   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -1.9863   -3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    0.2876   -3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    1.9997   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115   -1.3624    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    0.4737    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    0.5758    3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939    2.7601    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    2.0986    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    2.8524   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    1.4192    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    1.0230   -0.4900 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
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29 12  1  0
 24 19  1  0
 28 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 31 61  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -15.790   2.870   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -14.258   3.031   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.353   1.785   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -11.821   1.946   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -10.916   0.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.542  -0.707   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.074  -0.868   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.979   0.378   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.637  -1.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.264  -3.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.795  -3.521   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -13.700  -2.275   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0     -13.422  -4.928   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -9.106  -1.792   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.336  -0.458   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.829  -0.778   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -8.075  -2.936   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.395  -4.443   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -0.770   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                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   26   32                                                       
CONECT   32   31   23                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0254780
HETATM    1  C1  UNL     1      -8.174   0.383   3.601  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.789   0.225   3.784  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.863   0.359   2.759  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.522   0.186   3.028  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.576   0.312   2.031  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.946   0.614   0.742  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.992   0.759  -0.360  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.717   0.996  -1.666  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.784   1.142  -2.808  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.546   1.066  -2.640  1.00  0.00           O  
HETATM   11  O3  UNL     1      -3.299   1.364  -4.061  1.00  0.00           O  
HETATM   12  N1  UNL     1      -2.014  -0.291  -0.418  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.221  -1.699  -0.677  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.979  -2.432  -0.224  1.00  0.00           C  
HETATM   15  N2  UNL     1       0.025  -1.407  -0.384  1.00  0.00           N  
HETATM   16  C11 UNL     1       1.423  -1.673  -0.653  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.724  -1.741  -2.134  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.205  -2.023  -2.276  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.024  -0.957  -1.649  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.459   0.163  -2.318  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.220   1.106  -1.649  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.521   0.892  -0.323  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.077  -0.236   0.329  1.00  0.00           C  
HETATM   24  N3  UNL     1       4.342  -1.127  -0.351  1.00  0.00           N  
HETATM   25  N4  UNL     1       5.405  -0.438   1.718  1.00  0.00           N  
HETATM   26  C19 UNL     1       5.989   0.620   2.517  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.723   1.962   1.838  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.332   1.862   0.453  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.611  -0.153  -0.231  1.00  0.00           C  
HETATM   30  O4  UNL     1      -0.005   0.912   0.032  1.00  0.00           O  
HETATM   31  C23 UNL     1      -5.288   0.784   0.489  1.00  0.00           C  
HETATM   32  N5  UNL     1      -6.206   0.653   1.494  1.00  0.00           N  
HETATM   33  H1  UNL     1      -8.409   0.875   2.614  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.662  -0.589   3.686  1.00  0.00           H  
HETATM   35  H3  UNL     1      -8.541   1.035   4.444  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.196  -0.053   4.033  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.517   0.185   2.200  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.454   1.733  -0.145  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.406   0.151  -1.827  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.273   1.969  -1.562  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.022   2.144  -4.655  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.389  -1.919  -1.747  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.057  -2.110  -0.039  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.059  -2.768   0.830  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.773  -3.330  -0.838  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.979  -0.764  -0.277  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.803  -2.548  -0.106  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.508  -0.783  -2.643  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.150  -2.529  -2.659  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.491  -3.024  -1.929  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.425  -1.986  -3.375  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.196   0.288  -3.364  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.568   2.000  -2.180  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.212  -1.362   2.130  1.00  0.00           H  
HETATM   55  H23 UNL     1       7.097   0.474   2.562  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.541   0.576   3.522  1.00  0.00           H  
HETATM   57  H25 UNL     1       6.194   2.760   2.445  1.00  0.00           H  
HETATM   58  H26 UNL     1       4.626   2.099   1.753  1.00  0.00           H  
HETATM   59  H27 UNL     1       6.387   2.852  -0.042  1.00  0.00           H  
HETATM   60  H28 UNL     1       7.347   1.419   0.580  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.701   1.023  -0.490  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   31
CONECT    7    8   12   38
CONECT    8    9   39   40
CONECT    9   10   10   11
CONECT   11   41
CONECT   12   13   29
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   29
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   20   24
CONECT   20   21   52
CONECT   21   22   22   53
CONECT   22   23   28
CONECT   23   24   24   25
CONECT   25   26   54
CONECT   26   27   55   56
CONECT   27   28   57   58
CONECT   28   59   60
CONECT   29   30   30
CONECT   31   32   32   61
END

HMDB0254780
     RDKit          3D
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyri...
 61 64  0  0  0  0  0  0  0  0999 V2000
   -8.1741    0.3833    3.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    0.2246    3.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    0.3587    2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    0.1860    3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.3123    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    0.6142    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.7586   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    0.9963   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    1.1423   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    1.0661   -2.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    1.3637   -4.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -0.2910   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -1.6991   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -2.4325   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -1.4067   -0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.6726   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.7411   -2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -2.0226   -2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.9568   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.1626   -2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    1.1059   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    0.8919   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -0.2355    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.1267   -0.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -0.4380    1.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888    0.6204    2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    1.9616    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318    1.8617    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.1526   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    0.9118    0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    0.7837    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    0.6534    1.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4092    0.8750    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6619   -0.5889    3.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5408    1.0348    4.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.0527    4.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    0.1848    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    1.7328   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    0.1509   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    1.9687   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    2.1443   -4.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -1.9191   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -2.1102   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -2.7683    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -3.3297   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -0.7643   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.5476   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.7826   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -2.5292   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -3.0240   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -1.9863   -3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    0.2876   -3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    1.9997   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115   -1.3624    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    0.4737    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    0.5758    3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939    2.7601    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    2.0986    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    2.8524   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    1.4192    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    1.0230   -0.4900 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
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29 12  1  0
 24 19  1  0
 28 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 31 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoate	Generator

Chemical Formula

C₂₃H₂₉N₅O₄

Average Molecular Weight

439.516

Monoisotopic Molecular Weight

439.221954434

IUPAC Name

3-(6-methoxypyridin-3-yl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl}propanoic acid

Traditional Name

3-(6-methoxypyridin-3-yl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=NC=C(C=C1)C(CC(O)=O)N1CCN(CCCC2=NC3=C(CCCN3)C=C2)C1=O

InChI Identifier

InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)

InChI Key

HGFOOLONGOBCMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridines

Alternative Parents

Substituents

Naphthyridine
Alkyl aryl ether
Imidazolidinone
Pyridine
Imidolactam
Imidazolidine
Heteroaromatic compound
Urea
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Organic oxide
Organic oxygen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	2.13	ALOGPS
logP	-0.31	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	6.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	120.25 m³·mol⁻¹	ChemAxon
Polarizability	45.99 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+H]+	198.724	30932474
DeepCCS	[M-H]-	196.366	30932474
DeepCCS	[M-2H]-	230.232	30932474
DeepCCS	[M+Na]+	205.46	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid	COC1=NC=C(C=C1)C(CC(O)=O)N1CCN(CCCC2=NC3=C(CCCN3)C=C2)C1=O	5034.6	Standard polar	33892256
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid	COC1=NC=C(C=C1)C(CC(O)=O)N1CCN(CCCC2=NC3=C(CCCN3)C=C2)C1=O	4017.8	Standard non polar	33892256
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid	COC1=NC=C(C=C1)C(CC(O)=O)N1CCN(CCCC2=NC3=C(CCCN3)C=C2)C1=O	4140.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid,2TMS,isomer #1	COC1=CC=C(C(CC(=O)O[Si](C)(C)C)N2CCN(CCCC3=CC=C4CCCN([Si](C)(C)C)C4=N3)C2=O)C=N1	3819.3	Semi standard non polar	33892256
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid,2TMS,isomer #1	COC1=CC=C(C(CC(=O)O[Si](C)(C)C)N2CCN(CCCC3=CC=C4CCCN([Si](C)(C)C)C4=N3)C2=O)C=N1	3755.6	Standard non polar	33892256
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid,2TMS,isomer #1	COC1=CC=C(C(CC(=O)O[Si](C)(C)C)N2CCN(CCCC3=CC=C4CCCN([Si](C)(C)C)C4=N3)C2=O)C=N1	5236.6	Standard polar	33892256
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid,2TBDMS,isomer #1	COC1=CC=C(C(CC(=O)O[Si](C)(C)C(C)(C)C)N2CCN(CCCC3=CC=C4CCCN([Si](C)(C)C(C)(C)C)C4=N3)C2=O)C=N1	4202.2	Semi standard non polar	33892256
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid,2TBDMS,isomer #1	COC1=CC=C(C(CC(=O)O[Si](C)(C)C(C)(C)C)N2CCN(CCCC3=CC=C4CCCN([Si](C)(C)C(C)(C)C)C4=N3)C2=O)C=N1	4171.2	Standard non polar	33892256
(S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid,2TBDMS,isomer #1	COC1=CC=C(C(CC(=O)O[Si](C)(C)C(C)(C)C)N2CCN(CCCC3=CC=C4CCCN([Si](C)(C)C(C)(C)C)C4=N3)C2=O)C=N1	5291.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0059-2923000000-36fa930fd1c14fc7df89	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

8000220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9824473

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 (S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid (HMDB0254780)

MOL for HMDB0254780 ((S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid)

3D MOL for HMDB0254780 ((S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid)

3D SDF for HMDB0254780 ((S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid)

3D-SDF for HMDB0254780 ((S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid)

PDB for HMDB0254780 ((S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid)

3D PDB for HMDB0254780 ((S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid)

SMILES for HMDB0254780 ((S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid)

INCHI for HMDB0254780 ((S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid)

Structure for HMDB0254780 ((S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid)

3D Structure for HMDB0254780 ((S)-3-(6-Methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra