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Showing metabocard for Bis(3-methoxysalicylidene)ethylenediamine (HMDB0252126)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:49:42 UTC
Update Date2021-09-26 23:04:32 UTC
HMDB IDHMDB0252126
Secondary Accession NumbersNone
Metabolite Identification
Common NameBis(3-methoxysalicylidene)ethylenediamine
DescriptionBis(3-methoxysalicylidene)ethylenediamine belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on Bis(3-methoxysalicylidene)ethylenediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(3-methoxysalicylidene)ethylenediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(3-methoxysalicylidene)ethylenediamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252126 (Bis(3-methoxysalicylidene)ethylenediamine)

  Mrv1652309112111492D          

 24 25  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  7  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252126 (Bis(3-methoxysalicylidene)ethylenediamine)

HMDB0252126
     RDKit          3D
Bis(3-methoxysalicylidene)ethylenediamine
 44 45  0  0  0  0  0  0  0  0999 V2000
   -7.1352    1.9923    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077    1.1799    0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    0.9533   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    1.4948   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    1.2435   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    0.4654   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -0.0757   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -0.9306    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -1.4264    1.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -2.2491    2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -2.1454    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.8457    1.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.0681    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -0.3541    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -1.6297   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -1.8304   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -0.8122   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    0.4762   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    1.5234   -1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872    1.2300   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.6802   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    1.9669    0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.1630    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.4083    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9315    2.1010    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745    2.9771   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5130    1.5832   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561    2.1084   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    1.6807   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    0.2369   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.1098   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -1.9414    3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -3.3256    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -2.8585    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -2.5974    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    1.0419    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -2.4807   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -2.8663   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224   -1.0265   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992    0.6093   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5423    2.1546   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    0.6255   -2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    2.7298    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -0.2353    2.2656 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  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  7 23  2  0
 23 24  1  0
 23  3  1  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 24 44  1  0
M  END
Download

3D SDF for HMDB0252126 (Bis(3-methoxysalicylidene)ethylenediamine)

  Mrv1652309112111492D          

 24 25  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  7  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252126

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(C=NCCN=CC2=C(O)C(OC)=CC=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3

> <INCHI_KEY>
POOCDAFRRKDABS-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O4

> <MOLECULAR_WEIGHT>
328.368

> <EXACT_MASS>
328.142307132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04875994657417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}ethyl)imino]methyl}-6-methoxyphenol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.7501733613333332

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.694349624391402

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.092365767134362

> <JCHEM_PKA_STRONGEST_BASIC>
5.644520816544826

> <JCHEM_POLAR_SURFACE_AREA>
83.64

> <JCHEM_REFRACTIVITY>
94.11080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}ethyl)imino]methyl}-6-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252126 (Bis(3-methoxysalicylidene)ethylenediamine)

HMDB0252126
     RDKit          3D
Bis(3-methoxysalicylidene)ethylenediamine
 44 45  0  0  0  0  0  0  0  0999 V2000
   -7.1352    1.9923    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077    1.1799    0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    0.9533   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    1.4948   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    1.2435   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    0.4654   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -0.0757   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -0.9306    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -1.4264    1.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -2.2491    2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -2.1454    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.8457    1.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.0681    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -0.3541    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -1.6297   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -1.8304   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -0.8122   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    0.4762   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    1.5234   -1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872    1.2300   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.6802   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    1.9669    0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.1630    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.4083    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9315    2.1010    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745    2.9771   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5130    1.5832   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561    2.1084   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    1.6807   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    0.2369   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.1098   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -1.9414    3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -3.3256    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -2.8585    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -2.5974    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    1.0419    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -2.4807   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -2.8663   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224   -1.0265   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992    0.6093   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5423    2.1546   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    0.6255   -2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    2.7298    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -0.2353    2.2656 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  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  7 23  2  0
 23 24  1  0
 23  3  1  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 24 44  1  0
M  END
Download

PDB for HMDB0252126 (Bis(3-methoxysalicylidene)ethylenediamine)

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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.001 -14.630   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001 -19.250   0.000  0.00  0.00           O+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                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   18   23                                                       
CONECT   23   22                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END
Download

3D PDB for HMDB0252126 (Bis(3-methoxysalicylidene)ethylenediamine)

COMPND    HMDB0252126
HETATM    1  C1  UNL     1      -7.135   1.992   0.186  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.108   1.180   0.722  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.983   0.953  -0.052  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.844   1.495  -1.318  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.711   1.244  -2.051  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.708   0.465  -1.558  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.846  -0.076  -0.294  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.757  -0.931   0.261  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.890  -1.426   1.426  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.920  -2.249   2.046  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.405  -2.145   1.278  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.818  -0.846   1.279  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.672  -0.068   0.929  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.885  -0.354   0.178  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.169  -1.630  -0.221  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.358  -1.830  -0.943  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.224  -0.812  -1.254  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.943   0.476  -0.855  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.814   1.523  -1.164  1.00  0.00           O  
HETATM   20  C16 UNL     1       6.987   1.230  -1.894  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.781   0.680  -0.148  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.497   1.967   0.253  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.973   0.163   0.458  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.049  -0.408   1.715  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.931   2.101   0.932  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.675   2.977  -0.076  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.513   1.583  -0.788  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.656   2.108  -1.683  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.629   1.681  -3.040  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.790   0.237  -2.101  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.891  -1.110  -0.325  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.771  -1.941   3.102  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.186  -3.326   2.083  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.137  -2.858   1.764  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.263  -2.597   0.258  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.562   1.042   1.197  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.540  -2.481  -0.016  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.540  -2.866  -1.239  1.00  0.00           H  
HETATM   39  H15 UNL     1       6.122  -1.027  -1.811  1.00  0.00           H  
HETATM   40  H16 UNL     1       7.699   0.609  -1.298  1.00  0.00           H  
HETATM   41  H17 UNL     1       7.542   2.155  -2.155  1.00  0.00           H  
HETATM   42  H18 UNL     1       6.767   0.626  -2.817  1.00  0.00           H  
HETATM   43  H19 UNL     1       4.112   2.730   0.040  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.870  -0.235   2.266  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   30
CONECT    7    8   23   23
CONECT    8    9    9   31
CONECT    9   10
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   13
CONECT   13   14   36
CONECT   14   15   15   21
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   39
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   21   22
CONECT   22   43
CONECT   23   24
CONECT   24   44
END
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SMILES for HMDB0252126 (Bis(3-methoxysalicylidene)ethylenediamine)

COC1=CC=CC(C=NCCN=CC2=C(O)C(OC)=CC=C2)=C1O
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INCHI for HMDB0252126 (Bis(3-methoxysalicylidene)ethylenediamine)

InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC18H20N2O4
Average Molecular Weight328.368
Monoisotopic Molecular Weight328.142307132
IUPAC Name2-{[(2-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}ethyl)imino]methyl}-6-methoxyphenol
Traditional Name2-{[(2-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}ethyl)imino]methyl}-6-methoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=CC=CC(C=NCCN=CC2=C(O)C(OC)=CC=C2)=C1O
InChI Identifier
InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3
InChI KeyPOOCDAFRRKDABS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Shiff base
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Ether
  • Aldimine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5232078
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]