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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:39:16 UTC

Update Date

2021-09-26 22:58:35 UTC

HMDB ID

HMDB0248353

Secondary Accession Numbers

None

Metabolite Identification

Common Name

AMP-Deoxynojirimycin

Description

AMP-Deoxynojirimycin belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review a small amount of articles have been published on AMP-Deoxynojirimycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amp-deoxynojirimycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically AMP-Deoxynojirimycin 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


  Mrv1652309112103392D          

 28 31  0  0  0  0            999 V2000
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -2.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -4.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915   -5.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891   -5.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237   -6.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -6.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -5.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -4.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   -7.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -7.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -6.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  9  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
  8 11  1  0  0  0  0
 11 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END

HMDB0248353
     RDKit          3D
AMP-Deoxynojirimycin
 67 70  0  0  0  0  0  0  0  0999 V2000
    6.2490    0.6382   -0.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    1.4932    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    0.8455    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -0.2595    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -0.4660    3.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -1.4732    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044   -2.5411    2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.8489    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319   -2.7516   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.6741   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    0.5176    0.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    1.4055    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    2.0882   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.2712   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.5976   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    1.6696   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    1.1697   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.4027   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -0.0713   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -0.9013    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930   -1.3813    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -2.1612    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9093   -1.2866   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883   -0.0403   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    0.7180    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7629   -0.1867    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    1.1552   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739   -0.8867   -1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    1.1387   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549    1.9062    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    2.3862   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.6643    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    0.0621    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -1.2761    3.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730   -1.3286    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498   -3.1657    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -2.3978    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -2.2867   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -0.5377   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.9932   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    2.1820    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    0.8326    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    2.6580   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    2.9246   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    2.0309   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.5419   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.0553   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.0836   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.4503   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    2.1730    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -0.5323   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    0.9673   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.8013    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -0.2573    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150   -1.9981    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024   -3.0487   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480   -2.4137    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623   -1.8722   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7372   -0.2435   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7068    0.5890   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020    1.6129    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -0.6017    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039    0.3293    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    1.9099   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    1.6196    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -1.8109   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440   -0.3166   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 23 28  1  0
 11  3  1  0
 27 19  1  0
 28 19  1  0
 26 21  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
M  END


  Mrv1652309112103392D          

 28 31  0  0  0  0            999 V2000
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -2.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -4.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915   -5.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891   -5.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237   -6.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -6.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -5.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -4.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   -7.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -7.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -6.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  9  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
  8 11  1  0  0  0  0
 11 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248353

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1C(O)C(O)C(O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2

> <INCHI_KEY>
XVYLNHVEAOOEGI-UHFFFAOYSA-N

> <FORMULA>
C22H39NO5

> <MOLECULAR_WEIGHT>
397.556

> <EXACT_MASS>
397.28282336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26467807937439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-[(adamantan-1-yl)methoxy]pentyl}-2-(hydroxymethyl)piperidine-3,4,5-triol

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.8981099230000005

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032560669971382

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.902211838321307

> <JCHEM_PKA_STRONGEST_BASIC>
8.232125628759142

> <JCHEM_POLAR_SURFACE_AREA>
93.39000000000001

> <JCHEM_REFRACTIVITY>
107.20809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(adamantan-1-ylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248353
     RDKit          3D
AMP-Deoxynojirimycin
 67 70  0  0  0  0  0  0  0  0999 V2000
    6.2490    0.6382   -0.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    1.4932    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    0.8455    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -0.2595    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -0.4660    3.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -1.4732    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044   -2.5411    2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.8489    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319   -2.7516   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.6741   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    0.5176    0.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    1.4055    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    2.0882   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.2712   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.5976   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    1.6696   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    1.1697   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.4027   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -0.0713   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -0.9013    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930   -1.3813    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -2.1612    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9093   -1.2866   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883   -0.0403   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    0.7180    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7629   -0.1867    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    1.1552   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739   -0.8867   -1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    1.1387   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549    1.9062    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    2.3862   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.6643    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    0.0621    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -1.2761    3.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730   -1.3286    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498   -3.1657    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -2.3978    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -2.2867   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -0.5377   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.9932   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    2.1820    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    0.8326    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    2.6580   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    2.9246   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    2.0309   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.5419   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.0553   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.0836   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.4503   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    2.1730    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -0.5323   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    0.9673   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.8013    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -0.2573    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150   -1.9981    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024   -3.0487   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480   -2.4137    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623   -1.8722   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7372   -0.2435   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7068    0.5890   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020    1.6129    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -0.6017    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039    0.3293    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    1.9099   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    1.6196    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -1.8109   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440   -0.3166   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 23 28  1  0
 11  3  1  0
 27 19  1  0
 28 19  1  0
 26 21  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  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       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.590  -3.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.429  -0.225   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.802  -2.318   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.291  -2.712   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.694  -4.198   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.183  -4.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.586  -6.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.075  -6.472   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.479  -7.958   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.967  -8.352   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      11.371  -9.838   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      12.860 -10.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.263 -11.718   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.178 -12.811   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.689 -12.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.285 -10.931   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.797 -10.537   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.393  -9.051   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.603 -13.509   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.581 -14.297   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.752 -12.112   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8    2                                                       
CONECT   10    8    4                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22                                                            
CONECT   27   21                                                            
CONECT   28   20                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0248353
HETATM    1  O1  UNL     1       6.249   0.638  -0.791  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.956   1.493   0.252  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.004   0.846   1.239  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.615  -0.259   2.020  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.970  -0.466   3.229  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.720  -1.473   1.173  1.00  0.00           C  
HETATM    7  O3  UNL     1       6.104  -2.541   2.014  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.478  -1.849   0.438  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.832  -2.752  -0.563  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.716  -0.674  -0.125  1.00  0.00           C  
HETATM   11  N1  UNL     1       3.798   0.518   0.540  1.00  0.00           N  
HETATM   12  C7  UNL     1       2.743   1.406   0.735  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.270   2.088  -0.491  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.640   1.271  -1.554  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.379   0.598  -1.067  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.613   1.670  -0.664  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.825   1.170  -0.216  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.508   0.403  -1.150  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.837  -0.071  -0.555  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.562  -0.901   0.675  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.893  -1.381   1.224  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.671  -2.161   0.185  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.909  -1.287  -1.011  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.688  -0.040  -0.664  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.949   0.718   0.406  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.763  -0.187   1.602  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.612   1.155  -0.129  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.574  -0.887  -1.578  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.356   1.139  -1.662  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.855   1.906   0.750  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.422   2.386  -0.173  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.737   1.664   1.972  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.667   0.062   2.279  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.232  -1.276   3.692  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.573  -1.329   0.467  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.650  -3.166   1.475  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.816  -2.398   1.137  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.977  -2.287  -1.416  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.169  -0.538  -1.159  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.682  -0.993  -0.309  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.091   2.182   1.492  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.885   0.833   1.191  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.146   2.658  -0.972  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.575   2.925  -0.218  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.294   2.031  -2.350  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.312   0.542  -2.065  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.617  -0.055  -0.207  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.031  -0.084  -1.862  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.710   2.450  -1.441  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.162   2.173   0.243  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.907  -0.532  -1.351  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.720   0.967  -2.072  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.956  -1.801   0.449  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.104  -0.257   1.427  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.715  -1.998   2.118  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.102  -3.049  -0.161  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.648  -2.414   0.635  1.00  0.00           H  
HETATM   58  H30 UNL     1      -6.462  -1.872  -1.788  1.00  0.00           H  
HETATM   59  H31 UNL     1      -7.737  -0.243  -0.402  1.00  0.00           H  
HETATM   60  H32 UNL     1      -6.707   0.589  -1.589  1.00  0.00           H  
HETATM   61  H33 UNL     1      -6.502   1.613   0.741  1.00  0.00           H  
HETATM   62  H34 UNL     1      -6.771  -0.602   1.841  1.00  0.00           H  
HETATM   63  H35 UNL     1      -5.404   0.329   2.491  1.00  0.00           H  
HETATM   64  H36 UNL     1      -4.714   1.910  -0.914  1.00  0.00           H  
HETATM   65  H37 UNL     1      -4.036   1.620   0.700  1.00  0.00           H  
HETATM   66  H38 UNL     1      -3.989  -1.811  -1.750  1.00  0.00           H  
HETATM   67  H39 UNL     1      -4.744  -0.317  -2.495  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4   11   32
CONECT    4    5    6   33
CONECT    5   34
CONECT    6    7    8   35
CONECT    7   36
CONECT    8    9   10   37
CONECT    9   38
CONECT   10   11   39   40
CONECT   11   12
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18
CONECT   18   19   51   52
CONECT   19   20   27   28
CONECT   20   21   53   54
CONECT   21   22   26   55
CONECT   22   23   56   57
CONECT   23   24   28   58
CONECT   24   25   59   60
CONECT   25   26   27   61
CONECT   26   62   63
CONECT   27   64   65
CONECT   28   66   67
END

HMDB0248353
     RDKit          3D
AMP-Deoxynojirimycin
 67 70  0  0  0  0  0  0  0  0999 V2000
    6.2490    0.6382   -0.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    1.4932    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    0.8455    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -0.2595    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -0.4660    3.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -1.4732    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044   -2.5411    2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.8489    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319   -2.7516   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.6741   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    0.5176    0.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    1.4055    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    2.0882   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.2712   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.5976   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    1.6696   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    1.1697   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.4027   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -0.0713   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -0.9013    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930   -1.3813    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -2.1612    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9093   -1.2866   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883   -0.0403   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    0.7180    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7629   -0.1867    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    1.1552   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739   -0.8867   -1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    1.1387   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549    1.9062    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    2.3862   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.6643    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    0.0621    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -1.2761    3.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730   -1.3286    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498   -3.1657    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -2.3978    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -2.2867   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -0.5377   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.9932   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    2.1820    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    0.8326    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    2.6580   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    2.9246   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    2.0309   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.5419   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.0553   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.0836   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.4503   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    2.1730    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -0.5323   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    0.9673   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.8013    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -0.2573    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150   -1.9981    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024   -3.0487   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480   -2.4137    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623   -1.8722   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7372   -0.2435   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7068    0.5890   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020    1.6129    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -0.6017    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039    0.3293    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    1.9099   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    1.6196    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -1.8109   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440   -0.3166   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
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 15 16  1  0
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  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
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 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₉NO₅

Average Molecular Weight

397.556

Monoisotopic Molecular Weight

397.28282336

IUPAC Name

1-{5-[(adamantan-1-yl)methoxy]pentyl}-2-(hydroxymethyl)piperidine-3,4,5-triol

Traditional Name

1-[5-(adamantan-1-ylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1C(O)C(O)C(O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2

InChI Identifier

InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2

InChI Key

XVYLNHVEAOOEGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
1,2-aminoalcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Polyol
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Hydrocarbon derivative
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.7	ALOGPS
logP	0.9	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.39 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	107.21 m³·mol⁻¹	ChemAxon
Polarizability	46.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	223.369	30932474
DeepCCS	[M+Na]+	198.721	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.5078 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1326.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	166.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	342.8 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	414.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	634.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	758.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	303.0 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	794.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	209.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	312.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	605.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	446.2 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	316.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
AMP-Deoxynojirimycin	OCC1C(O)C(O)C(O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2	2218.5	Standard polar	33892256
AMP-Deoxynojirimycin	OCC1C(O)C(O)C(O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2	2873.4	Standard non polar	33892256
AMP-Deoxynojirimycin	OCC1C(O)C(O)C(O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2	3325.4	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 - AMP-Deoxynojirimycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rj-4926000000-e9850a05146e015a93db	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AMP-Deoxynojirimycin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AMP-Deoxynojirimycin 10V, Positive-QTOF	splash10-0002-0009000000-c0ab6653fc1ebda138a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AMP-Deoxynojirimycin 20V, Positive-QTOF	splash10-0002-0119000000-c9a84cacbabe9843a014	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AMP-Deoxynojirimycin 40V, Positive-QTOF	splash10-0002-1910000000-51eed665251d07c97fc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AMP-Deoxynojirimycin 10V, Negative-QTOF	splash10-00kb-0309000000-95e5fa7693d395c26191	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AMP-Deoxynojirimycin 20V, Negative-QTOF	splash10-0005-1029000000-4f192343ec219e3c4fd8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AMP-Deoxynojirimycin 40V, Negative-QTOF	splash10-0006-8595000000-7ebeef23b3116f477bbb	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2895653

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3662391

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 AMP-Deoxynojirimycin (HMDB0248353)

MOL for HMDB0248353 (AMP-Deoxynojirimycin)

3D MOL for HMDB0248353 (AMP-Deoxynojirimycin)

3D SDF for HMDB0248353 (AMP-Deoxynojirimycin)

3D-SDF for HMDB0248353 (AMP-Deoxynojirimycin)

PDB for HMDB0248353 (AMP-Deoxynojirimycin)

3D PDB for HMDB0248353 (AMP-Deoxynojirimycin)

SMILES for HMDB0248353 (AMP-Deoxynojirimycin)

INCHI for HMDB0248353 (AMP-Deoxynojirimycin)

Structure for HMDB0248353 (AMP-Deoxynojirimycin)

3D Structure for HMDB0248353 (AMP-Deoxynojirimycin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra