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Showing metabocard for Erythromycylamine (HMDB0251939)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:35:16 UTC
Update Date2021-09-26 23:04:14 UTC
HMDB IDHMDB0251939
Secondary Accession NumbersNone
Metabolite Identification
Common NameErythromycylamine
DescriptionErythromycylamine belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review a significant number of articles have been published on Erythromycylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Erythromycylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Erythromycylamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251939 (Erythromycylamine)

  Mrv1652309112111352D          

 51 53  0  0  0  0            999 V2000
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251939 (Erythromycylamine)

HMDB0251939
     RDKit          3D
Erythromycylamine
121123  0  0  0  0  0  0  0  0999 V2000
   -4.8184   -3.9702    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915   -2.6651    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.5042    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8320   -0.2229   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.3272   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    0.1360    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9085    0.9581    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51121  1  0
M  END
Download

3D SDF for HMDB0251939 (Erythromycylamine)

  Mrv1652309112111352D          

 51 53  0  0  0  0            999 V2000
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 45  1  0  0  0  0
  8 46  1  0  0  0  0
  7 47  1  0  0  0  0
  6 48  1  0  0  0  0
  5 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251939

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(N)C(C)C(O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3

> <INCHI_KEY>
XCLJRCAJSCMIND-UHFFFAOYSA-N

> <FORMULA>
C37H70N2O12

> <MOLECULAR_WEIGHT>
734.969

> <EXACT_MASS>
734.492875702

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
80.56191842813901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-amino-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.8116286119999983

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.935537439653167

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.462310857632353

> <JCHEM_PKA_STRONGEST_BASIC>
9.693798650860625

> <JCHEM_POLAR_SURFACE_AREA>
202.86

> <JCHEM_REFRACTIVITY>
188.57210000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythromycylamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251939 (Erythromycylamine)

HMDB0251939
     RDKit          3D
Erythromycylamine
121123  0  0  0  0  0  0  0  0999 V2000
   -4.8184   -3.9702    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915   -2.6651    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.5042    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -1.1691   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.2229   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.3272   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    0.1360    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.9392    1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.9581    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    2.2800    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    3.0769   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    4.2290   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    5.4193    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    4.9816    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019    6.3456    0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    6.8581    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    5.9086   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975    6.6122   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    4.7108   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    5.0459   -2.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    3.5695   -0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    0.6020    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    0.5486    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9642    3.8310   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    1.8155    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1270   -0.8663    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7284   -2.7459   -1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5508   -4.6848   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -6.1709    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -4.1795   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -5.3115   -2.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -3.5005   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610   -4.4558   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -2.7373   -2.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839   -4.6205    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -3.7956    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -4.5790    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7251   -2.4847    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -0.7721    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.7821    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    2.0325    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    0.6207    2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    0.7865   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    2.4775   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    3.9588    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    4.5257   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    5.8616    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    4.7354    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    4.1402    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    6.0947   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    7.4867    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    7.5782   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    6.5498   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    7.5295   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    4.5644   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    4.6108   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    6.1555   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138    4.6182   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.6127    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    0.7184    3.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -0.2649    2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    1.4871    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -0.5672   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.0089   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    2.6368    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    3.8540   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    4.0520   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293    4.6454    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    1.4307    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    2.5711    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.2471   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427    0.1295   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6990    1.1774    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483    1.5739   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9114   -0.8695    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090   -1.9069    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -0.5791    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.1390   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.2644   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -3.3378    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -2.4565    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -1.8352    3.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -2.6104    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -2.5862   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -3.7619    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -2.5155   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -2.2952   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -3.6489   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -1.9481   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -5.0454   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -6.1647    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -5.5639    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -4.1789    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -6.3151    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -6.7722    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -6.5772   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -3.5332   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -5.2535   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072   -3.9502   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -4.7587   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976   -5.3943   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -2.2417   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END
Download

PDB for HMDB0251939 (Erythromycylamine)

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      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.279  -3.260   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.725  -3.260   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.264  -3.207   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.430  -7.994   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.189 -12.744   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.562 -13.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      13.337 -12.320   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      16.820 -11.014   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.543 -12.266   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5   50   51                                             
CONECT    5    4    6   49                                                  
CONECT    6    5    7   48                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   46                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   44   45                                             
CONECT   11   10   12   32                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    3                                                       
CONECT   18   14                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28   29                                             
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29   22   30                                                       
CONECT   30   29                                                            
CONECT   31   12                                                            
CONECT   32   11   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37                                                            
CONECT   40   35   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   34                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46    8                                                            
CONECT   47    7                                                            
CONECT   48    6                                                            
CONECT   49    5                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END
Download

3D PDB for HMDB0251939 (Erythromycylamine)

COMPND    HMDB0251939
HETATM    1  C1  UNL     1      -4.818  -3.970   1.687  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.792  -2.665   0.944  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.632  -2.504   0.003  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.814  -1.169  -0.547  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.832  -0.223  -0.588  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.535   0.327  -1.661  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.134   0.136   0.646  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.127   0.939   1.462  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.909   0.958   0.461  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.301   2.280   0.628  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.220   3.077  -0.475  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.277   4.229  -0.134  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.064   5.419   0.373  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.000   4.982   1.495  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.202   6.346   0.889  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.737   6.858   0.035  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.895   5.909  -0.795  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.997   6.612  -0.353  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.291   4.711  -1.636  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.602   5.046  -2.311  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.454   3.570  -0.897  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.256   0.602   1.404  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.313   0.549   2.763  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.185  -0.393   0.886  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.454   0.232   0.713  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.849   0.392  -0.576  1.00  0.00           C  
HETATM   27  O8  UNL     1       2.946   1.766  -0.931  1.00  0.00           O  
HETATM   28  C20 UNL     1       3.632   2.474   0.048  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.964   3.831  -0.539  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.928   1.816   0.433  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.343   0.741  -0.537  1.00  0.00           C  
HETATM   32  N1  UNL     1       6.441  -0.047  -0.069  1.00  0.00           N  
HETATM   33  C24 UNL     1       7.650   0.730   0.124  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.127  -0.866   1.068  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.208  -0.191  -0.885  1.00  0.00           C  
HETATM   36  O9  UNL     1       4.244  -0.484  -2.246  1.00  0.00           O  
HETATM   37  C27 UNL     1       1.405  -1.722   1.427  1.00  0.00           C  
HETATM   38  C28 UNL     1       0.514  -2.283   2.490  1.00  0.00           C  
HETATM   39  O10 UNL     1       2.677  -1.735   2.083  1.00  0.00           O  
HETATM   40  C29 UNL     1       1.579  -2.837   0.393  1.00  0.00           C  
HETATM   41  C30 UNL     1       0.378  -3.115  -0.437  1.00  0.00           C  
HETATM   42  C31 UNL     1       0.728  -2.746  -1.877  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.037  -4.565  -0.442  1.00  0.00           C  
HETATM   44  N2  UNL     1       0.718  -5.350   0.510  1.00  0.00           N  
HETATM   45  C33 UNL     1      -1.551  -4.685  -0.171  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.847  -6.171   0.092  1.00  0.00           C  
HETATM   47  C35 UNL     1      -2.297  -4.180  -1.344  1.00  0.00           C  
HETATM   48  O11 UNL     1      -2.616  -5.312  -2.134  1.00  0.00           O  
HETATM   49  C36 UNL     1      -3.617  -3.501  -1.079  1.00  0.00           C  
HETATM   50  C37 UNL     1      -4.761  -4.456  -1.061  1.00  0.00           C  
HETATM   51  O12 UNL     1      -3.829  -2.737  -2.289  1.00  0.00           O  
HETATM   52  H1  UNL     1      -5.684  -4.621   1.442  1.00  0.00           H  
HETATM   53  H2  UNL     1      -4.855  -3.796   2.808  1.00  0.00           H  
HETATM   54  H3  UNL     1      -3.903  -4.579   1.560  1.00  0.00           H  
HETATM   55  H4  UNL     1      -5.769  -2.421   0.447  1.00  0.00           H  
HETATM   56  H5  UNL     1      -4.744  -1.852   1.751  1.00  0.00           H  
HETATM   57  H6  UNL     1      -2.725  -2.485   0.639  1.00  0.00           H  
HETATM   58  H7  UNL     1      -1.943  -0.772   1.291  1.00  0.00           H  
HETATM   59  H8  UNL     1      -4.185   0.782   1.092  1.00  0.00           H  
HETATM   60  H9  UNL     1      -2.986   2.033   1.396  1.00  0.00           H  
HETATM   61  H10 UNL     1      -3.163   0.621   2.537  1.00  0.00           H  
HETATM   62  H11 UNL     1      -0.589   0.786  -0.599  1.00  0.00           H  
HETATM   63  H12 UNL     1      -0.829   2.478  -1.322  1.00  0.00           H  
HETATM   64  H13 UNL     1       0.456   3.959   0.636  1.00  0.00           H  
HETATM   65  H14 UNL     1       0.249   4.526  -1.042  1.00  0.00           H  
HETATM   66  H15 UNL     1      -2.130   5.862   2.158  1.00  0.00           H  
HETATM   67  H16 UNL     1      -3.007   4.735   1.099  1.00  0.00           H  
HETATM   68  H17 UNL     1      -1.567   4.140   2.085  1.00  0.00           H  
HETATM   69  H18 UNL     1       1.420   6.095  -0.402  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.426   7.487   0.678  1.00  0.00           H  
HETATM   71  H20 UNL     1       0.352   7.578  -0.716  1.00  0.00           H  
HETATM   72  H21 UNL     1      -1.253   6.550  -1.415  1.00  0.00           H  
HETATM   73  H22 UNL     1      -2.814   7.529  -0.096  1.00  0.00           H  
HETATM   74  H23 UNL     1      -1.546   4.564  -2.470  1.00  0.00           H  
HETATM   75  H24 UNL     1      -3.664   4.611  -3.329  1.00  0.00           H  
HETATM   76  H25 UNL     1      -3.764   6.155  -2.322  1.00  0.00           H  
HETATM   77  H26 UNL     1      -4.414   4.618  -1.688  1.00  0.00           H  
HETATM   78  H27 UNL     1       0.802   1.613   1.439  1.00  0.00           H  
HETATM   79  H28 UNL     1       0.427   0.718   3.581  1.00  0.00           H  
HETATM   80  H29 UNL     1      -1.015  -0.265   2.990  1.00  0.00           H  
HETATM   81  H30 UNL     1      -0.953   1.487   2.850  1.00  0.00           H  
HETATM   82  H31 UNL     1       0.871  -0.567  -0.199  1.00  0.00           H  
HETATM   83  H32 UNL     1       2.146  -0.009  -1.332  1.00  0.00           H  
HETATM   84  H33 UNL     1       2.957   2.637   0.892  1.00  0.00           H  
HETATM   85  H34 UNL     1       5.012   3.854  -0.951  1.00  0.00           H  
HETATM   86  H35 UNL     1       3.306   4.052  -1.404  1.00  0.00           H  
HETATM   87  H36 UNL     1       3.829   4.645   0.203  1.00  0.00           H  
HETATM   88  H37 UNL     1       4.810   1.431   1.473  1.00  0.00           H  
HETATM   89  H38 UNL     1       5.737   2.571   0.495  1.00  0.00           H  
HETATM   90  H39 UNL     1       5.666   1.247  -1.477  1.00  0.00           H  
HETATM   91  H40 UNL     1       8.543   0.129  -0.071  1.00  0.00           H  
HETATM   92  H41 UNL     1       7.699   1.177   1.137  1.00  0.00           H  
HETATM   93  H42 UNL     1       7.648   1.574  -0.604  1.00  0.00           H  
HETATM   94  H43 UNL     1       6.911  -0.870   1.841  1.00  0.00           H  
HETATM   95  H44 UNL     1       6.009  -1.907   0.709  1.00  0.00           H  
HETATM   96  H45 UNL     1       5.128  -0.579   1.483  1.00  0.00           H  
HETATM   97  H46 UNL     1       4.355  -1.139  -0.316  1.00  0.00           H  
HETATM   98  H47 UNL     1       3.414  -0.264  -2.702  1.00  0.00           H  
HETATM   99  H48 UNL     1       0.917  -3.338   2.658  1.00  0.00           H  
HETATM  100  H49 UNL     1      -0.519  -2.457   2.213  1.00  0.00           H  
HETATM  101  H50 UNL     1       0.684  -1.835   3.500  1.00  0.00           H  
HETATM  102  H51 UNL     1       2.836  -2.610   2.506  1.00  0.00           H  
HETATM  103  H52 UNL     1       2.484  -2.586  -0.191  1.00  0.00           H  
HETATM  104  H53 UNL     1       1.828  -3.762   0.965  1.00  0.00           H  
HETATM  105  H54 UNL     1      -0.497  -2.515  -0.181  1.00  0.00           H  
HETATM  106  H55 UNL     1       1.764  -2.295  -1.933  1.00  0.00           H  
HETATM  107  H56 UNL     1       0.784  -3.649  -2.495  1.00  0.00           H  
HETATM  108  H57 UNL     1       0.073  -1.948  -2.278  1.00  0.00           H  
HETATM  109  H58 UNL     1       0.105  -5.045  -1.433  1.00  0.00           H  
HETATM  110  H59 UNL     1       1.187  -6.165   0.091  1.00  0.00           H  
HETATM  111  H60 UNL     1       0.183  -5.564   1.373  1.00  0.00           H  
HETATM  112  H61 UNL     1      -1.698  -4.179   0.785  1.00  0.00           H  
HETATM  113  H62 UNL     1      -2.338  -6.315   1.075  1.00  0.00           H  
HETATM  114  H63 UNL     1      -0.916  -6.772   0.041  1.00  0.00           H  
HETATM  115  H64 UNL     1      -2.523  -6.577  -0.676  1.00  0.00           H  
HETATM  116  H65 UNL     1      -1.691  -3.533  -2.018  1.00  0.00           H  
HETATM  117  H66 UNL     1      -2.282  -5.254  -3.044  1.00  0.00           H  
HETATM  118  H67 UNL     1      -5.707  -3.950  -0.813  1.00  0.00           H  
HETATM  119  H68 UNL     1      -4.922  -4.759  -2.158  1.00  0.00           H  
HETATM  120  H69 UNL     1      -4.598  -5.394  -0.502  1.00  0.00           H  
HETATM  121  H70 UNL     1      -3.023  -2.242  -2.507  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   49   57
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   58
CONECT    8   59   60   61
CONECT    9   10   22   62
CONECT   10   11
CONECT   11   12   21   63
CONECT   12   13   64   65
CONECT   13   14   15   17
CONECT   14   66   67   68
CONECT   15   16
CONECT   16   69   70   71
CONECT   17   18   19   72
CONECT   18   73
CONECT   19   20   21   74
CONECT   20   75   76   77
CONECT   22   23   24   78
CONECT   23   79   80   81
CONECT   24   25   37   82
CONECT   25   26
CONECT   26   27   35   83
CONECT   27   28
CONECT   28   29   30   84
CONECT   29   85   86   87
CONECT   30   31   88   89
CONECT   31   32   35   90
CONECT   32   33   34
CONECT   33   91   92   93
CONECT   34   94   95   96
CONECT   35   36   97
CONECT   36   98
CONECT   37   38   39   40
CONECT   38   99  100  101
CONECT   39  102
CONECT   40   41  103  104
CONECT   41   42   43  105
CONECT   42  106  107  108
CONECT   43   44   45  109
CONECT   44  110  111
CONECT   45   46   47  112
CONECT   46  113  114  115
CONECT   47   48   49  116
CONECT   48  117
CONECT   49   50   51
CONECT   50  118  119  120
CONECT   51  121
END
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SMILES for HMDB0251939 (Erythromycylamine)

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(N)C(C)C(O)C1(C)O
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INCHI for HMDB0251939 (Erythromycylamine)

InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC37H70N2O12
Average Molecular Weight734.969
Monoisotopic Molecular Weight734.492875702
IUPAC Name10-amino-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
Traditional Nameerythromycylamine
CAS Registry NumberNot Available
SMILES
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(N)C(C)C(O)C1(C)O
InChI Identifier
InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3
InChI KeyXCLJRCAJSCMIND-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminoglycosides
Alternative Parents
Substituents
  • Aminoglycoside core
  • Macrolide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Tertiary alcohol
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Lactone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Primary amine
  • Primary aliphatic amine
  • Organic oxide
  • Carbonyl group
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10445023
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12941612
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]