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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:02:24 UTC

Update Date

2021-09-26 23:17:00 UTC

HMDB ID

HMDB0259457

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetyl-9-aminominocycline, (4R)-

Description

6-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 6-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetyl-9-aminominocycline, (4r)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetyl-9-aminominocycline, (4R)- 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


  Mrv1652309122100022D          

 28 29  0  0  0  0            999 V2000
    3.2704   -3.4105    0.0000 C   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
    3.2704   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -7.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -8.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -9.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -8.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204  -10.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704  -10.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -9.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 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
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 12 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0259457
     RDKit          3D
N-Acetyl-9-aminominocycline, (4R)-
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.6584   -3.0065    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -2.7228    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.2912    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.1549   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -1.6944   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -1.5990   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.9469   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -0.3908   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.2366   -0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    0.8631    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    0.1456    1.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -0.0332    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -1.3363    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -2.1422    0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -1.7268   -0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    1.0549    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870    1.1467   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.3613    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    3.4440   -0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    2.2858    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    2.9924   -0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -0.5100   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -0.3716   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -0.7765   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    0.0414    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    0.9578   -0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963    1.3463    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    2.1816   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   -4.0548    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -2.3519    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -3.0214    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -3.3040   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -3.1784    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.9038    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -2.2222   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.0192   -3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -0.8764   -2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.8057    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    0.0023    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.2739   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    0.9180   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457    2.0741   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    2.4536    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    3.5510   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    2.7837    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    2.5227   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.1052    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.6188   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -1.8537   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -0.2665   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.3589   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -0.7425    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    0.6561    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6165    2.2191   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410    1.5647    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7547    0.4645    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    2.9988   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    2.4454    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    2.1004   -1.6422 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  2  0
  3 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 22  4  1  0
 20 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END


  Mrv1652309122100022D          

 28 29  0  0  0  0            999 V2000
    3.2704   -3.4105    0.0000 C   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
    3.2704   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -7.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -8.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -9.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -8.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204  -10.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704  -10.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -9.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 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
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 12 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259457

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C(C)CN(C)C)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO7/c1-5-14(11(2)10-21(3)4)12-7-6-8-13(9-12)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6-9,11,14-18,20,22-24H,5,10H2,1-4H3,(H,25,26)

> <INCHI_KEY>
CTYJDHSTNLOUMT-UHFFFAOYSA-N

> <FORMULA>
C20H31NO7

> <MOLECULAR_WEIGHT>
397.468

> <EXACT_MASS>
397.210052342

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96101453733789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
-1.2381606974924353

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218368113524923

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9902070763766586

> <JCHEM_PKA_STRONGEST_BASIC>
9.807494497630223

> <JCHEM_POLAR_SURFACE_AREA>
119.69000000000001

> <JCHEM_REFRACTIVITY>
101.57060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259457
     RDKit          3D
N-Acetyl-9-aminominocycline, (4R)-
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.6584   -3.0065    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -2.7228    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.2912    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.1549   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -1.6944   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -1.5990   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.9469   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -0.3908   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.2366   -0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    0.8631    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    0.1456    1.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -0.0332    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -1.3363    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -2.1422    0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -1.7268   -0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    1.0549    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870    1.1467   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.3613    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    3.4440   -0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    2.2858    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    2.9924   -0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -0.5100   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -0.3716   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -0.7765   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    0.0414    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    0.9578   -0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963    1.3463    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    2.1816   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   -4.0548    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -2.3519    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -3.0214    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -3.3040   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -3.1784    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.9038    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -2.2222   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.0192   -3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -0.8764   -2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.8057    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    0.0023    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.2739   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    0.9180   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457    2.0741   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    2.4536    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    3.5510   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    2.7837    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    2.5227   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.1052    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.6188   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -1.8537   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -0.2665   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.3589   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -0.7425    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    0.6561    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6165    2.2191   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410    1.5647    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7547    0.4645    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    2.9988   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    2.4454    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    2.1004   -1.6422 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  2  0
  3 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 22  4  1  0
 20 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       6.105  -6.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.105  -9.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -10.367   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.105 -11.701   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -13.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.795 -13.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.025 -11.701   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.795 -10.367   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.105 -14.368   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335 -15.702   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.105 -17.036   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -18.369   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.795 -18.369   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.025 -17.036   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.795 -15.702   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.485 -17.036   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.715 -18.369   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.715 -15.702   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.025 -19.703   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.105 -19.703   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.645 -17.036   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.645  -9.034   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.415 -10.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.415  -7.700   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.955  -7.700   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.725  -6.366   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.725  -9.034   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    6   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14                                                            
CONECT   21   13                                                            
CONECT   22   12                                                            
CONECT   23    3   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0259457
HETATM    1  C1  UNL     1      -3.658  -3.007   0.901  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.370  -2.723   0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.997  -1.291   0.057  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.666  -1.155  -0.643  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.534  -1.694  -1.898  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.674  -1.599  -2.605  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.706  -0.947  -1.986  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.621  -0.391  -0.730  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.697   0.237  -0.198  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.851   0.863   1.029  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.794   0.146   1.779  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.996  -0.033   1.126  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.063  -1.336   0.412  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.090  -2.142   0.444  1.00  0.00           O  
HETATM   15  O4  UNL     1       6.170  -1.727  -0.311  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.308   1.055   0.127  1.00  0.00           C  
HETATM   17  O5  UNL     1       6.687   1.147  -0.110  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.845   2.361   0.756  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.162   3.444  -0.060  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.351   2.286   0.919  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.682   2.992  -0.077  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.413  -0.510  -0.075  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.999  -0.372  -0.539  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.433  -0.776  -1.941  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.155   0.041   0.290  1.00  0.00           C  
HETATM   26  N1  UNL     1      -4.963   0.958  -0.555  1.00  0.00           N  
HETATM   27  C19 UNL     1      -6.096   1.346   0.297  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.215   2.182  -0.798  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.642  -4.055   1.366  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.718  -2.352   1.791  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.534  -3.021   0.252  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.257  -3.304  -0.742  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.565  -3.178   0.868  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.799  -0.904   1.106  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.311  -2.222  -2.434  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.792  -2.019  -3.594  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.650  -0.876  -2.547  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.909   0.806   1.630  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.795   0.002   1.901  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.173  -2.274  -1.140  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.833   0.918  -0.848  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.946   2.074  -0.375  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.337   2.454   1.723  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.533   3.551  -0.809  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.108   2.784   1.890  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.676   2.523  -0.934  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.251  -0.105   0.914  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.434   0.619  -0.742  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.640  -1.854  -2.029  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.425  -0.267  -2.093  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.774  -0.359  -2.711  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.869  -0.743   0.572  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.878   0.656   1.167  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.616   2.219  -0.113  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.641   1.565   1.300  1.00  0.00           H  
HETATM   56  H28 UNL     1      -6.755   0.464   0.452  1.00  0.00           H  
HETATM   57  H29 UNL     1      -4.931   2.999  -1.008  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.718   2.445   0.159  1.00  0.00           H  
HETATM   59  H31 UNL     1      -3.524   2.100  -1.642  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   23   34
CONECT    4    5    5   22
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9   22   22
CONECT    9   10
CONECT   10   11   20   38
CONECT   11   12
CONECT   12   13   16   39
CONECT   13   14   14   15
CONECT   15   40
CONECT   16   17   18   41
CONECT   17   42
CONECT   18   19   20   43
CONECT   19   44
CONECT   20   21   45
CONECT   21   46
CONECT   22   47
CONECT   23   24   25   48
CONECT   24   49   50   51
CONECT   25   26   52   53
CONECT   26   27   28
CONECT   27   54   55   56
CONECT   28   57   58   59
END

HMDB0259457
     RDKit          3D
N-Acetyl-9-aminominocycline, (4R)-
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.6584   -3.0065    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -2.7228    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.2912    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.1549   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -1.6944   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -1.5990   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.9469   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -0.3908   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.2366   -0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    0.8631    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    0.1456    1.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -0.0332    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -1.3363    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -2.1422    0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -1.7268   -0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    1.0549    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870    1.1467   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.3613    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    3.4440   -0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    2.2858    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    2.9924   -0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -0.5100   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -0.3716   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -0.7765   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    0.0414    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    0.9578   -0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963    1.3463    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    2.1816   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   -4.0548    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -2.3519    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -3.0214    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -3.3040   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -3.1784    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.9038    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -2.2222   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.0192   -3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -0.8764   -2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.8057    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    0.0023    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.2739   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    0.9180   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457    2.0741   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    2.4536    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    3.5510   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    2.7837    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    2.5227   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.1052    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.6188   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -1.8537   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -0.2665   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.3589   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -0.7425    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    0.6561    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6165    2.2191   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410    1.5647    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7547    0.4645    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    2.9988   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    2.4454    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    2.1004   -1.6422 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  2  0
  3 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 22  4  1  0
 20 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₀H₃₁NO₇

Average Molecular Weight

397.468

Monoisotopic Molecular Weight

397.210052342

IUPAC Name

6-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C(C)CN(C)C)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

InChI Identifier

InChI=1S/C20H31NO7/c1-5-14(11(2)10-21(3)4)12-7-6-8-13(9-12)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6-9,11,14-18,20,22-24H,5,10H2,1-4H3,(H,25,26)

InChI Key

CTYJDHSTNLOUMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenylpropane
Phenol ether
Phenoxy compound
Beta-hydroxy acid
Aralkylamine
Hydroxy acid
Benzenoid
Pyran
Monosaccharide
Oxane
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Amino acid
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Carbonyl group
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	1.67	ALOGPS
logP	-1.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.57 m³·mol⁻¹	ChemAxon
Polarizability	41.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	194.623	30932474
DeepCCS	[M-H]-	192.265	30932474
DeepCCS	[M-2H]-	226.413	30932474
DeepCCS	[M+Na]+	202.591	30932474
AllCCS	[M+H]+	198.3	32859911
AllCCS	[M+H-H2O]+	195.9	32859911
AllCCS	[M+NH4]+	200.5	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	192.8	32859911
AllCCS	[M+Na-2H]-	193.8	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-9-aminominocycline, (4R)-	CCC(C(C)CN(C)C)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1	3567.6	Standard polar	33892256
N-Acetyl-9-aminominocycline, (4R)-	CCC(C(C)CN(C)C)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1	2946.6	Standard non polar	33892256
N-Acetyl-9-aminominocycline, (4R)-	CCC(C(C)CN(C)C)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1	2947.9	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 - N-Acetyl-9-aminominocycline, (4R)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9323000000-7163725dae6fc6121bf0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-aminominocycline, (4R)- GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

57487411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92023907

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 N-Acetyl-9-aminominocycline, (4R)- (HMDB0259457)

MOL for HMDB0259457 (N-Acetyl-9-aminominocycline, (4R)-)

3D MOL for HMDB0259457 (N-Acetyl-9-aminominocycline, (4R)-)

3D SDF for HMDB0259457 (N-Acetyl-9-aminominocycline, (4R)-)

3D-SDF for HMDB0259457 (N-Acetyl-9-aminominocycline, (4R)-)

PDB for HMDB0259457 (N-Acetyl-9-aminominocycline, (4R)-)

3D PDB for HMDB0259457 (N-Acetyl-9-aminominocycline, (4R)-)

SMILES for HMDB0259457 (N-Acetyl-9-aminominocycline, (4R)-)

INCHI for HMDB0259457 (N-Acetyl-9-aminominocycline, (4R)-)

Structure for HMDB0259457 (N-Acetyl-9-aminominocycline, (4R)-)

3D Structure for HMDB0259457 (N-Acetyl-9-aminominocycline, (4R)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra