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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:50:35 UTC

Update Date

2021-10-01 22:07:58 UTC

HMDB ID

HMDB0253938

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lacdinac

Description

35061-50-8, also known as (glcnac)2, 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 35061-50-8. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lacdinac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lacdinac 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

  Mrv1533004231519102D          

 29 30  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   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 O   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 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
   -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
   -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 O   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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   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
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    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
   -2.1434   -1.2375    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0253938
     RDKit          3D
Lacdinac
 57 58  0  0  0  0  0  0  0  0999 V2000
    3.9306    3.1526    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    1.7167    2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    1.2194    3.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.9001    1.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -0.5210    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -1.3630    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -1.0374    0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -1.1764   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -1.1569   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -2.5508   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -3.4317   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -0.4522   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -0.9097   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    0.0831   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    0.0493   -2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    1.2869   -2.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    1.4664   -3.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    2.7341   -3.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    1.4763   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    1.8287   -2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.1673   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    0.1535    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    0.0078    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -1.2315    0.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -1.2251    2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -2.4956    3.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -0.1458    2.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -0.8280    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    0.0055    2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    3.4676    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    3.4807    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    3.7637    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    1.3701    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -0.7892    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -2.4230    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -0.7195   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -0.5874   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.4583   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -2.9575   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -3.7634   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    0.6466   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0602   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    2.0949   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    1.5083   -4.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.7434   -4.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    3.4169   -3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    2.2437   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    2.7889   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -0.6360   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    0.7425   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.9002    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -2.1101    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -2.4966    3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -3.3238    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -2.7037    3.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -1.8882    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.9068    1.6678 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 12 28  1  0
 28 29  1  0
 28  5  1  0
 23 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 29 57  1  0
M  END

  Mrv1533004231519102D          

 29 30  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   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 O   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 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
   -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
   -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 O   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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   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
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    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
   -2.1434   -1.2375    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253938

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)

> <INCHI_KEY>
CDOJPCSDOXYJJF-UHFFFAOYSA-N

> <FORMULA>
C16H28N2O11

> <MOLECULAR_WEIGHT>
424.403

> <EXACT_MASS>
424.16930973

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.73761167747142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-5.279445251

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217954007028704

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50483405170814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810292519676453

> <JCHEM_POLAR_SURFACE_AREA>
207.26999999999998

> <JCHEM_REFRACTIVITY>
90.53929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
di(N-acetyl-D-glucosamine)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253938
     RDKit          3D
Lacdinac
 57 58  0  0  0  0  0  0  0  0999 V2000
    3.9306    3.1526    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    1.7167    2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    1.2194    3.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.9001    1.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -0.5210    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -1.3630    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -1.0374    0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -1.1764   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -1.1569   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -2.5508   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -3.4317   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -0.4522   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -0.9097   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    0.0831   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    0.0493   -2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    1.2869   -2.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    1.4664   -3.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    2.7341   -3.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    1.4763   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    1.8287   -2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.1673   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    0.1535    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    0.0078    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -1.2315    0.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -1.2251    2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -2.4956    3.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -0.1458    2.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -0.8280    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    0.0055    2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    3.4676    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    3.4807    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    3.7637    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    1.3701    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -0.7892    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -2.4230    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -0.7195   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -0.5874   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.4583   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -2.9575   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -3.7634   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    0.6466   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0602   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    2.0949   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    1.5083   -4.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.7434   -4.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    3.4169   -3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    2.2437   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    2.7889   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -0.6360   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    0.7425   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.9002    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -2.1101    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -2.4966    3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -3.3238    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -2.7037    3.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -1.8882    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.9068    1.6678 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 12 28  1  0
 28 29  1  0
 28  5  1  0
 23 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   12    5   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0253938
HETATM    1  C1  UNL     1       3.931   3.153   2.031  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.703   1.717   2.251  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.929   1.219   3.373  1.00  0.00           O  
HETATM    4  N1  UNL     1       3.233   0.900   1.207  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.986  -0.521   1.352  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.721  -1.363   0.368  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.093  -1.037   0.485  1.00  0.00           O  
HETATM    8  O3  UNL     1       3.378  -1.176  -0.934  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.053  -1.157  -1.230  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.505  -2.551  -1.565  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.656  -3.432  -0.524  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.164  -0.452  -0.245  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.131  -0.910  -0.497  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.034   0.083  -0.767  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.492   0.049  -2.094  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.117   1.287  -2.301  1.00  0.00           C  
HETATM   17  C10 UNL     1      -2.564   1.466  -3.727  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.168   2.734  -3.799  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.298   1.476  -1.373  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.447   1.829  -2.048  1.00  0.00           O  
HETATM   21  C12 UNL     1      -3.466   0.167  -0.609  1.00  0.00           C  
HETATM   22  O9  UNL     1      -4.592   0.154   0.174  1.00  0.00           O  
HETATM   23  C13 UNL     1      -2.180   0.008   0.213  1.00  0.00           C  
HETATM   24  N2  UNL     1      -2.210  -1.232   0.961  1.00  0.00           N  
HETATM   25  C14 UNL     1      -2.195  -1.225   2.375  1.00  0.00           C  
HETATM   26  C15 UNL     1      -2.225  -2.496   3.119  1.00  0.00           C  
HETATM   27  O10 UNL     1      -2.157  -0.146   2.990  1.00  0.00           O  
HETATM   28  C16 UNL     1       1.492  -0.828   1.186  1.00  0.00           C  
HETATM   29  O11 UNL     1       0.796   0.005   2.083  1.00  0.00           O  
HETATM   30  H1  UNL     1       4.977   3.468   2.216  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.654   3.481   1.014  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.301   3.764   2.739  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.056   1.370   0.275  1.00  0.00           H  
HETATM   34  H5  UNL     1       3.234  -0.789   2.397  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.653  -2.423   0.721  1.00  0.00           H  
HETATM   36  H7  UNL     1       5.474  -0.720  -0.352  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.941  -0.587  -2.202  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.450  -2.458  -1.878  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.056  -2.958  -2.437  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.758  -3.763  -0.264  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.238   0.647  -0.307  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.476   1.060  -0.698  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.384   2.095  -2.081  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.701   1.508  -4.417  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.329   0.743  -4.041  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.639   3.417  -3.299  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.065   2.244  -0.586  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.621   2.789  -1.879  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.541  -0.636  -1.372  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.315   0.743  -0.202  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.113   0.900   0.872  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.242  -2.110   0.413  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.440  -2.497   3.928  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.005  -3.324   2.421  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.229  -2.704   3.560  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.283  -1.888   1.338  1.00  0.00           H  
HETATM   57  H28 UNL     1       0.661   0.907   1.668  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4
CONECT    4    5   33
CONECT    5    6   28   34
CONECT    6    7    8   35
CONECT    7   36
CONECT    8    9
CONECT    9   10   12   37
CONECT   10   11   38   39
CONECT   11   40
CONECT   12   13   28   41
CONECT   13   14
CONECT   14   15   23   42
CONECT   15   16
CONECT   16   17   19   43
CONECT   17   18   44   45
CONECT   18   46
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   23   49
CONECT   22   50
CONECT   23   24   51
CONECT   24   25   52
CONECT   25   26   27   27
CONECT   26   53   54   55
CONECT   28   29   56
CONECT   29   57
END

HMDB0253938
     RDKit          3D
Lacdinac
 57 58  0  0  0  0  0  0  0  0999 V2000
    3.9306    3.1526    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    1.7167    2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    1.2194    3.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.9001    1.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -0.5210    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -1.3630    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -1.0374    0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -1.1764   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -1.1569   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -2.5508   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -3.4317   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -0.4522   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -0.9097   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    0.0831   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    0.0493   -2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    1.2869   -2.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    1.4664   -3.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    2.7341   -3.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    1.4763   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    1.8287   -2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.1673   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    0.1535    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    0.0078    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -1.2315    0.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -1.2251    2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -2.4956    3.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -0.1458    2.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -0.8280    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    0.0055    2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    3.4676    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    3.4807    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    3.7637    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    1.3701    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -0.7892    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -2.4230    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -0.7195   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -0.5874   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.4583   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -2.9575   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -3.7634   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    0.6466   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0602   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    2.0949   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    1.5083   -4.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.7434   -4.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    3.4169   -3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    2.2437   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    2.7889   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -0.6360   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    0.7425   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.9002    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -2.1101    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -2.4966    3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -3.3238    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -2.7037    3.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -1.8882    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.9068    1.6678 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 12 28  1  0
 28 29  1  0
 28  5  1  0
 23 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 29 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N,N-Diacetylchitobiose	MeSH
(GlcNAc)2	MeSH
N,N'-diacetylchitobiose	MeSH
N,N'-diacetylchitobioside	MeSH
Bis(N-acetyl)chitobiose	MeSH
Di-N-acetylchitobiose	MeSH

Chemical Formula

C₁₆H₂₈N₂O₁₁

Average Molecular Weight

424.403

Monoisotopic Molecular Weight

424.16930973

IUPAC Name

N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

Traditional Name

di(N-acetyl-D-glucosamine)

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O

InChI Identifier

InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)

InChI Key

CDOJPCSDOXYJJF-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
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Alcohol
Primary alcohol
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a disaccharide (CHITOBIOSE )
a chitodextrin (CHITOBIOSE )

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	-2.6	ALOGPS
logP	-5.3	ChemAxon
logS	-0.58	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.54 m³·mol⁻¹	ChemAxon
Polarizability	40.74 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]+	192.0	30932474
DeepCCS	[M-H]-	189.617	30932474
DeepCCS	[M-2H]-	224.031	30932474
DeepCCS	[M+Na]+	199.66	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	193.0	32859911
AllCCS	[M+NH4]+	197.3	32859911
AllCCS	[M+Na]+	197.9	32859911
AllCCS	[M-H]-	196.3	32859911
AllCCS	[M+Na-2H]-	196.3	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lacdinac	CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O	4219.8	Standard polar	33892256
Lacdinac	CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O	3073.2	Standard non polar	33892256
Lacdinac	CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O	3761.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lacdinac,2TMS,isomer #11	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	3525.2	Semi standard non polar	33892256
Lacdinac,2TMS,isomer #11	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	3265.3	Standard non polar	33892256
Lacdinac,2TMS,isomer #11	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	5820.9	Standard polar	33892256
Lacdinac,3TMS,isomer #1	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	3314.7	Semi standard non polar	33892256
Lacdinac,3TMS,isomer #1	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	3310.2	Standard non polar	33892256
Lacdinac,3TMS,isomer #1	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	5013.0	Standard polar	33892256
Lacdinac,3TMS,isomer #24	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3384.8	Semi standard non polar	33892256
Lacdinac,3TMS,isomer #24	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3348.3	Standard non polar	33892256
Lacdinac,3TMS,isomer #24	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	5223.5	Standard polar	33892256
Lacdinac,3TMS,isomer #31	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3359.0	Semi standard non polar	33892256
Lacdinac,3TMS,isomer #31	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3335.8	Standard non polar	33892256
Lacdinac,3TMS,isomer #31	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	5095.8	Standard polar	33892256
Lacdinac,3TMS,isomer #35	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	3365.1	Semi standard non polar	33892256
Lacdinac,3TMS,isomer #35	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	3354.3	Standard non polar	33892256
Lacdinac,3TMS,isomer #35	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	5177.7	Standard polar	33892256
Lacdinac,4TMS,isomer #1	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3222.1	Semi standard non polar	33892256
Lacdinac,4TMS,isomer #1	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3360.3	Standard non polar	33892256
Lacdinac,4TMS,isomer #1	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4593.7	Standard polar	33892256
Lacdinac,4TMS,isomer #3	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3181.7	Semi standard non polar	33892256
Lacdinac,4TMS,isomer #3	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3346.2	Standard non polar	33892256
Lacdinac,4TMS,isomer #3	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4503.1	Standard polar	33892256
Lacdinac,4TMS,isomer #40	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3262.8	Semi standard non polar	33892256
Lacdinac,4TMS,isomer #40	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3383.6	Standard non polar	33892256
Lacdinac,4TMS,isomer #40	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4678.7	Standard polar	33892256
Lacdinac,4TMS,isomer #44	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3317.4	Semi standard non polar	33892256
Lacdinac,4TMS,isomer #44	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3407.7	Standard non polar	33892256
Lacdinac,4TMS,isomer #44	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4763.1	Standard polar	33892256
Lacdinac,4TMS,isomer #5	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	3294.5	Semi standard non polar	33892256
Lacdinac,4TMS,isomer #5	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	3353.9	Standard non polar	33892256
Lacdinac,4TMS,isomer #5	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	4595.5	Standard polar	33892256
Lacdinac,4TMS,isomer #53	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3306.6	Semi standard non polar	33892256
Lacdinac,4TMS,isomer #53	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3393.8	Standard non polar	33892256
Lacdinac,4TMS,isomer #53	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4664.9	Standard polar	33892256
Lacdinac,4TMS,isomer #55	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O)[Si](C)(C)C	3302.3	Semi standard non polar	33892256
Lacdinac,4TMS,isomer #55	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O)[Si](C)(C)C	3438.7	Standard non polar	33892256
Lacdinac,4TMS,isomer #55	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O)[Si](C)(C)C	4776.2	Standard polar	33892256
Lacdinac,5TMS,isomer #10	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O)[Si](C)(C)C	3275.0	Semi standard non polar	33892256
Lacdinac,5TMS,isomer #10	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O)[Si](C)(C)C	3425.0	Standard non polar	33892256
Lacdinac,5TMS,isomer #10	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O)[Si](C)(C)C	4336.0	Standard polar	33892256
Lacdinac,5TMS,isomer #2	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3143.7	Semi standard non polar	33892256
Lacdinac,5TMS,isomer #2	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3379.3	Standard non polar	33892256
Lacdinac,5TMS,isomer #2	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(NC(C)=O)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4177.6	Standard polar	33892256
Lacdinac,5TMS,isomer #4	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3234.3	Semi standard non polar	33892256
Lacdinac,5TMS,isomer #4	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3386.7	Standard non polar	33892256
Lacdinac,5TMS,isomer #4	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4280.3	Standard polar	33892256
Lacdinac,5TMS,isomer #43	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3272.9	Semi standard non polar	33892256
Lacdinac,5TMS,isomer #43	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3425.1	Standard non polar	33892256
Lacdinac,5TMS,isomer #43	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4350.4	Standard polar	33892256
Lacdinac,5TMS,isomer #45	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3305.8	Semi standard non polar	33892256
Lacdinac,5TMS,isomer #45	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3469.5	Standard non polar	33892256
Lacdinac,5TMS,isomer #45	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	4473.2	Standard polar	33892256
Lacdinac,5TMS,isomer #9	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3242.4	Semi standard non polar	33892256
Lacdinac,5TMS,isomer #9	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3376.4	Standard non polar	33892256
Lacdinac,5TMS,isomer #9	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4194.5	Standard polar	33892256
Lacdinac,6TMS,isomer #10	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3291.2	Semi standard non polar	33892256
Lacdinac,6TMS,isomer #10	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3428.4	Standard non polar	33892256
Lacdinac,6TMS,isomer #10	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3998.3	Standard polar	33892256
Lacdinac,6TMS,isomer #5	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3218.3	Semi standard non polar	33892256
Lacdinac,6TMS,isomer #5	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3422.1	Standard non polar	33892256
Lacdinac,6TMS,isomer #5	CC(=O)NC1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3915.0	Standard polar	33892256
Lacdinac,6TMS,isomer #6	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3300.9	Semi standard non polar	33892256
Lacdinac,6TMS,isomer #6	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3464.5	Standard non polar	33892256
Lacdinac,6TMS,isomer #6	CC(=O)N(C1C(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C(N(C(C)=O)[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	4062.2	Standard polar	33892256
Lacdinac,4TBDMS,isomer #44	CC(=O)NC1C(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4138.5	Semi standard non polar	33892256
Lacdinac,4TBDMS,isomer #44	CC(=O)NC1C(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4142.3	Standard non polar	33892256
Lacdinac,4TBDMS,isomer #44	CC(=O)NC1C(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4776.6	Standard polar	33892256
Lacdinac,4TBDMS,isomer #66	CC(=O)NC1C(OC2C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4156.6	Semi standard non polar	33892256
Lacdinac,4TBDMS,isomer #66	CC(=O)NC1C(OC2C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4075.9	Standard non polar	33892256
Lacdinac,4TBDMS,isomer #66	CC(=O)NC1C(OC2C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4630.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-5349200000-6b7d2bcfb4fbd50331f4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacdinac GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacdinac 10V, Positive-QTOF	splash10-0kdi-0140900000-08169eb3826952ff0489	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacdinac 20V, Positive-QTOF	splash10-0udi-2964300000-62211ded60815e3aeb97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacdinac 40V, Positive-QTOF	splash10-0w9u-9610000000-109c16c31489f133e426	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacdinac 10V, Negative-QTOF	splash10-00di-0029200000-82938f4246a60c02ab2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacdinac 20V, Negative-QTOF	splash10-0ab9-7159100000-0b0f9e2ded83e4f0d508	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacdinac 40V, Negative-QTOF	splash10-0596-9252000000-d1e8391914a4500428fb	2021-10-12	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	¹H NMR Spectrum (1D, 1000 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, 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	¹³C NMR Spectrum (1D, 300 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, 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	¹³C NMR Spectrum (1D, 500 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	¹H NMR Spectrum (1D, 600 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	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

570829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

656440

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 ]

Enzymes

Enzyme Details

1. Ricin B-like lectin

General function:: Not Available
Specific function:: Lectin specific for terminal, non-reducing N-acetylgalactosamine (Gal-NAc)-containing carbohydrates including N,N'-diacetyllactosediamine/LDN (GalNAcbeta1-4GlcNAc, LacdiNAc). Specific also for carbohydrates containing N-acetylglucosamine (-GlcNAc) or N-acetyllactosamine (-Galbeta1-4GlcNAc) at the reducing end. Agglutinates human blood group A, AB, B and O erythrocytes with a strong preference for group A. Agglutinates bovine erythrocytes with a very low specificity (PubMed:19100814, PubMed:22298779). Binds carbohydrates bivalently, which is required for its biological activity (PubMed:22298779). Exhibits insecticidal activity against the fruit fly D.melanogaster, mosquito A.aegypti, and amoebozoa A.castellanii. Has anti-nutritional activity against Colorado potato beetle L.decemlineata, and against worm C.elegans (PubMed:21556921, PubMed:21486374). Has antiproliferative activity against human leukemic T-cells (PubMed:19100814). Has an immunostimulatory effect on human antigen-presenting dendritic cells, which are subsequently able to induce efficient T-cell immune responses (PubMed:22044067).
Gene Name:: Not Available
Uniprot ID:: B2ZRS9
Molecular weight:: 15992.75

Showing metabocard for Lacdinac (HMDB0253938)

MOL for HMDB0253938 (Lacdinac)

3D MOL for HMDB0253938 (Lacdinac)

3D SDF for HMDB0253938 (Lacdinac)

3D-SDF for HMDB0253938 (Lacdinac)

PDB for HMDB0253938 (Lacdinac)

3D PDB for HMDB0253938 (Lacdinac)

SMILES for HMDB0253938 (Lacdinac)

INCHI for HMDB0253938 (Lacdinac)

Structure for HMDB0253938 (Lacdinac)

3D Structure for HMDB0253938 (Lacdinac)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes