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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:54:00 UTC

Update Date

2021-09-26 23:14:23 UTC

HMDB ID

HMDB0257808

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

Description

3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide, also known as 3-[(1-hydroxyethylidene)amino]-2,4,6-triiodo-5-(N-methylacetamido)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzene-1-carboximidate, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review very few articles have been published on 3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-n-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide 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


  Mrv1652309112120542D          

 32 33  0  0  0  0            999 V2000
    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
    2.8579   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   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
   -0.7145   -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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 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
 16 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  6 32  1  0  0  0  0
M  END

HMDB0257808
     RDKit          3D
3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-t...
 54 55  0  0  0  0  0  0  0  0999 V2000
   -5.2374    4.8981    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    3.6830    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    3.3316    1.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    2.9295   -0.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    1.7409   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    1.7816    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    3.6502    0.1017 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.6263    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.7881    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.8727    1.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.0798    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    0.2928    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    0.8082   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.2863   -2.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    0.6189   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.5802   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772   -0.4848   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002   -0.2883   -2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295   -0.6816    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -1.7352    1.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.8826    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -1.0485    2.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.5511    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -2.3611    0.5228 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.6620    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -1.9297    0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -2.6861    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144   -2.4841   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -3.8057   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -1.8327   -2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.5139   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8416    0.4744   -0.3467 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300    5.5067    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893    4.6713   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093    5.5463   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    3.2837   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.9464   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    1.1208    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    1.9250   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.7671   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -1.4744   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    0.3875   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   -1.3779   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416    0.6674   -2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    0.3030    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019   -1.6241    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -1.8297    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.9875    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -2.1483    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -2.7385    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650   -3.7003    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -4.5554   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -4.1015   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -3.8977   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  2  0
 31 32  1  0
 31  5  1  0
 21 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
M  END


  Mrv1652309112120542D          

 32 33  0  0  0  0            999 V2000
    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
    2.8579   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   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
   -0.7145   -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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 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
 16 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  6 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257808

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C(C)=O)C1=C(I)C(C(=O)NC2C(O)OC(CO)C(O)C2O)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)

> <INCHI_KEY>
BAQCROVBDNBEEB-UHFFFAOYSA-N

> <FORMULA>
C18H22I3N3O8

> <MOLECULAR_WEIGHT>
789.1

> <EXACT_MASS>
788.8541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
56.46955504726288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-0.2400797349999996

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.984469013943077

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.444519226227905

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8088491402600733

> <JCHEM_POLAR_SURFACE_AREA>
168.66

> <JCHEM_REFRACTIVITY>
140.62459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metrizamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257808
     RDKit          3D
3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-t...
 54 55  0  0  0  0  0  0  0  0999 V2000
   -5.2374    4.8981    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    3.6830    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    3.3316    1.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    2.9295   -0.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    1.7409   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    1.7816    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    3.6502    0.1017 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.6263    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.7881    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.8727    1.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.0798    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    0.2928    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    0.8082   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.2863   -2.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    0.6189   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.5802   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772   -0.4848   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002   -0.2883   -2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295   -0.6816    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -1.7352    1.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.8826    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -1.0485    2.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.5511    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -2.3611    0.5228 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.6620    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -1.9297    0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -2.6861    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144   -2.4841   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -3.8057   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -1.8327   -2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.5139   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8416    0.4744   -0.3467 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300    5.5067    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893    4.6713   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093    5.5463   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    3.2837   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.9464   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    1.1208    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    1.9250   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.7671   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -1.4744   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    0.3875   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   -1.3779   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416    0.6674   -2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    0.3030    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019   -1.6241    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -1.8297    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.9875    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -2.1483    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -2.7385    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650   -3.7003    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -4.5554   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -4.1015   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -3.8977   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  2  0
 31 32  1  0
 31  5  1  0
 21 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  I   UNK     0       0.000  -4.620   0.000  0.00  0.00           I+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   26  I   UNK     0       2.667  -9.240   0.000  0.00  0.00           I+0
HETATM   27  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  I   UNK     0       5.335  -4.620   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23                                                       
CONECT   23   22                                                            
CONECT   24   17                                                            
CONECT   25   16                                                            
CONECT   26    8                                                            
CONECT   27    7   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    6                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0257808
HETATM    1  C1  UNL     1      -5.237   4.898   0.478  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.456   3.683   0.780  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.303   3.332   1.966  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.893   2.929  -0.267  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.123   1.741  -0.085  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.774   1.782   0.078  1.00  0.00           C  
HETATM    7  I1  UNL     1      -0.807   3.650   0.102  1.00  0.00           I  
HETATM    8  C5  UNL     1      -0.975   0.626   0.236  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.439   0.788   0.428  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.785   1.873   1.040  1.00  0.00           O  
HETATM   11  N2  UNL     1       1.475  -0.080   0.028  1.00  0.00           N  
HETATM   12  C7  UNL     1       2.867   0.293   0.344  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.524   0.808  -0.897  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.893   0.286  -2.024  1.00  0.00           O  
HETATM   15  O4  UNL     1       4.856   0.619  -1.007  1.00  0.00           O  
HETATM   16  C9  UNL     1       5.354  -0.580  -0.551  1.00  0.00           C  
HETATM   17  C10 UNL     1       6.877  -0.485  -0.753  1.00  0.00           C  
HETATM   18  O5  UNL     1       7.100  -0.288  -2.122  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.030  -0.682   0.923  1.00  0.00           C  
HETATM   20  O6  UNL     1       5.705  -1.735   1.531  1.00  0.00           O  
HETATM   21  C12 UNL     1       3.514  -0.883   0.966  1.00  0.00           C  
HETATM   22  O7  UNL     1       3.151  -1.048   2.301  1.00  0.00           O  
HETATM   23  C13 UNL     1      -1.658  -0.551   0.217  1.00  0.00           C  
HETATM   24  I2  UNL     1      -0.632  -2.361   0.523  1.00  0.00           I  
HETATM   25  C14 UNL     1      -3.039  -0.662   0.055  1.00  0.00           C  
HETATM   26  N3  UNL     1      -3.685  -1.930   0.049  1.00  0.00           N  
HETATM   27  C15 UNL     1      -3.687  -2.686   1.297  1.00  0.00           C  
HETATM   28  C16 UNL     1      -4.314  -2.484  -1.084  1.00  0.00           C  
HETATM   29  C17 UNL     1      -4.983  -3.806  -1.058  1.00  0.00           C  
HETATM   30  O8  UNL     1      -4.307  -1.833  -2.156  1.00  0.00           O  
HETATM   31  C18 UNL     1      -3.744   0.514  -0.096  1.00  0.00           C  
HETATM   32  I3  UNL     1      -5.842   0.474  -0.347  1.00  0.00           I  
HETATM   33  H1  UNL     1      -5.430   5.507   1.394  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.189   4.671  -0.071  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.609   5.546  -0.200  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.057   3.284  -1.261  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.300  -0.946  -0.495  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.833   1.121   1.083  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.347   1.925  -0.951  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.030   0.767  -2.139  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.995  -1.474  -1.066  1.00  0.00           H  
HETATM   42  H10 UNL     1       7.289   0.388  -0.197  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.407  -1.378  -0.414  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.342   0.667  -2.275  1.00  0.00           H  
HETATM   45  H13 UNL     1       5.264   0.303   1.382  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.702  -1.624   2.516  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.347  -1.830   0.371  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.815  -1.988   2.422  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.162  -2.148   2.105  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.763  -2.738   1.619  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.265  -3.700   1.094  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.176  -4.555  -0.804  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.390  -4.102  -2.029  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.737  -3.898  -0.249  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    4
CONECT    4    5   36
CONECT    5    6    6   31
CONECT    6    7    8
CONECT    8    9   23   23
CONECT    9   10   10   11
CONECT   11   12   37
CONECT   12   13   21   38
CONECT   13   14   15   39
CONECT   14   40
CONECT   15   16
CONECT   16   17   19   41
CONECT   17   18   42   43
CONECT   18   44
CONECT   19   20   21   45
CONECT   20   46
CONECT   21   22   47
CONECT   22   48
CONECT   23   24   25
CONECT   25   26   31   31
CONECT   26   27   28
CONECT   27   49   50   51
CONECT   28   29   30   30
CONECT   29   52   53   54
CONECT   31   32
END

HMDB0257808
     RDKit          3D
3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-t...
 54 55  0  0  0  0  0  0  0  0999 V2000
   -5.2374    4.8981    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    3.6830    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    3.3316    1.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    2.9295   -0.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    1.7409   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    1.7816    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    3.6502    0.1017 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.6263    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.7881    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.8727    1.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.0798    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    0.2928    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    0.8082   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.2863   -2.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    0.6189   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.5802   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772   -0.4848   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002   -0.2883   -2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295   -0.6816    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -1.7352    1.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.8826    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -1.0485    2.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.5511    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -2.3611    0.5228 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.6620    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -1.9297    0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -2.6861    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144   -2.4841   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -3.8057   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -1.8327   -2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.5139   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8416    0.4744   -0.3467 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300    5.5067    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893    4.6713   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093    5.5463   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    3.2837   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.9464   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    1.1208    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    1.9250   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.7671   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -1.4744   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    0.3875   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   -1.3779   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416    0.6674   -2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    0.3030    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019   -1.6241    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -1.8297    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.9875    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -2.1483    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -2.7385    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650   -3.7003    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -4.5554   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -4.1015   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -3.8977   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  2  0
 31 32  1  0
 31  5  1  0
 21 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(1-Hydroxyethylidene)amino]-2,4,6-triiodo-5-(N-methylacetamido)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzene-1-carboximidate	HMDB

Chemical Formula

C₁₈H₂₂I₃N₃O₈

Average Molecular Weight

789.1

Monoisotopic Molecular Weight

788.8541

IUPAC Name

3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

Traditional Name

metrizamide

CAS Registry Number

Not Available

SMILES

CN(C(C)=O)C1=C(I)C(C(=O)NC2C(O)OC(CO)C(O)C2O)=C(I)C(NC(C)=O)=C1I

InChI Identifier

InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)

InChI Key

BAQCROVBDNBEEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
N-acyl-alpha-hexosamine
Acylaminobenzoic acid or derivatives
Hexose monosaccharide
O-haloacetanilide
P-haloacetanilide
Haloacetanilide
Acetanilide
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
N-acetylarylamine
Benzamide
Anilide
Benzoic acid or derivatives
Benzoyl
N-arylamide
Halobenzene
Iodobenzene
Monocyclic benzene moiety
Aryl halide
Oxane
Aryl iodide
Monosaccharide
Benzenoid
Vinylogous halide
Tertiary carboxylic acid amide
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carbonyl group
Organopnictogen compound
Primary alcohol
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organoiodide
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.2	ALOGPS
logP	-0.24	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.44	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	168.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.62 m³·mol⁻¹	ChemAxon
Polarizability	56.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	222.779	30932474
DeepCCS	[M-H]-	220.421	30932474
DeepCCS	[M-2H]-	253.306	30932474
DeepCCS	[M+Na]+	228.872	30932474
AllCCS	[M+H]+	216.9	32859911
AllCCS	[M+H-H2O]+	216.5	32859911
AllCCS	[M+NH4]+	217.2	32859911
AllCCS	[M+Na]+	217.3	32859911
AllCCS	[M-H]-	245.9	32859911
AllCCS	[M+Na-2H]-	248.8	32859911
AllCCS	[M+HCOO]-	252.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	3.98 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	6.41 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9873 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	950.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	217.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	64.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	285.7 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	350.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	583.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	632.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	126.2 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	1040.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	438.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	409.2 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	420.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide	CN(C(C)=O)C1=C(I)C(C(=O)NC2C(O)OC(CO)C(O)C2O)=C(I)C(NC(C)=O)=C1I	5654.0	Standard polar	33892256
3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide	CN(C(C)=O)C1=C(I)C(C(=O)NC2C(O)OC(CO)C(O)C2O)=C(I)C(NC(C)=O)=C1I	3664.8	Standard non polar	33892256
3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide	CN(C(C)=O)C1=C(I)C(C(=O)NC2C(O)OC(CO)C(O)C2O)=C(I)C(NC(C)=O)=C1I	4998.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	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

303557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

342467

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 3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (HMDB0257808)

MOL for HMDB0257808 (3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide)

3D MOL for HMDB0257808 (3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide)

3D SDF for HMDB0257808 (3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide)

3D-SDF for HMDB0257808 (3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide)

PDB for HMDB0257808 (3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide)

3D PDB for HMDB0257808 (3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide)

SMILES for HMDB0257808 (3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide)

INCHI for HMDB0257808 (3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide)

Structure for HMDB0257808 (3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide)

3D Structure for HMDB0257808 (3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra