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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:13:23 UTC

Update Date

2021-09-14 15:44:48 UTC

HMDB ID

HMDB0061026

Secondary Accession Numbers

HMDB61026

Metabolite Identification

Common Name

norerythromycin

Description

norerythromycin is a metabolite of erythromycin. Erythromycin is a macrolide antibiotic that has an antimicrobial spectrum similar to or slightly wider than that of penicillin, and is often used for people who have an allergy to penicillins. For respiratory tract infections, it has better coverage of atypical organisms, including Mycoplasma and legionellosis. It was first marketed by Eli Lilly and Company, and it is today commonly known as EES (erythromycin ethylsuccinate, an ester prodrug that is commonly administered). (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 07091309132D          

 49 51  0  0  0  0            999 V2000
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7124    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2427    1.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 16  2  1  6  0  0  0
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 17  3  1  1  0  0  0
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 47 31  1  0  0  0  0
 24 48  1  6  0  0  0
 27 48  1  1  0  0  0
 30 49  1  1  0  0  0
 32 49  1  1  0  0  0
M  END

HMDB0061026
     RDKit          3D
norerythromycin
112114  0  0  0  0  0  0  0  0999 V2000
    0.2072   -5.1917    2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -3.9065    3.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -3.1844    1.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0252   -2.8663    1.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -2.3987    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -3.0982    1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.1022    2.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7773   -0.9739    2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    0.1126    1.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3323   -0.3317    0.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.1560   -0.6242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5248   -0.8148   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1201   -0.8610   -3.1848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0533   -1.5051   -4.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    0.0679   -2.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6885    0.8656   -4.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    0.8501   -1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.6703    1.6716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3711    0.8105    3.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    1.9129    0.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2508    2.5104    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    3.6716    0.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0926    4.7460   -0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    5.9276    0.5784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7180    6.9051    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    6.3926    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    5.2246   -0.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2757    4.9329   -1.8930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    3.9352    0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9742    4.0631    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    1.9515    0.4113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8203    1.8132   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776    3.3259    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    1.2166    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    0.2657    0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8388    0.8255   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -1.0256    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 55  1  1
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 11 61  1  1
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 44106  1  0
 45107  1  6
 46108  1  0
 48109  1  0
 48110  1  0
 48111  1  0
 49112  1  0
M  END

  Mrv0541 07091309132D          

 49 51  0  0  0  0            999 V2000
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7124    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3309   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 16  2  1  6  0  0  0
 16 14  1  0  0  0  0
 17  3  1  1  0  0  0
 17 13  1  0  0  0  0
 18  4  1  1  0  0  0
 19  5  1  6  0  0  0
 20  6  1  1  0  0  0
 21  7  1  1  0  0  0
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 23 12  1  1  0  0  0
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 29 21  1  0  0  0  0
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 33  8  1  1  0  0  0
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 22 36  1  1  0  0  0
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 41 31  2  0  0  0  0
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 44 11  1  0  0  0  0
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 46 21  1  0  0  0  0
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 24 48  1  6  0  0  0
 27 48  1  1  0  0  0
 30 49  1  1  0  0  0
 32 49  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0061026

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H63NO13/c1-12-23-35(10,43)28(39)18(4)25(37)16(2)14-33(8,42)30(49-32-26(38)22(36)13-17(3)45-32)19(5)27(20(6)31(41)47-23)48-24-15-34(9,44-11)29(40)21(7)46-24/h16-24,26-30,32,38-40,42-43H,12-15,36H2,1-11H3/t16-,17-,18-,19-,20+,21+,22+,23-,24+,26-,27+,28-,29+,30-,32+,33-,34-,35-/m0/s1

> <INCHI_KEY>
NAZBWJMUFFNFTC-RDEJFGNWSA-N

> <FORMULA>
C35H63NO13

> <MOLECULAR_WEIGHT>
705.8736

> <EXACT_MASS>
705.429941107

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
74.6435939143656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.7807605163333355

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.913774425915765

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.445714551871738

> <JCHEM_PKA_STRONGEST_BASIC>
9.447220318417191

> <JCHEM_POLAR_SURFACE_AREA>
216.68999999999994

> <JCHEM_REFRACTIVITY>
175.9678000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-{[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061026
     RDKit          3D
norerythromycin
112114  0  0  0  0  0  0  0  0999 V2000
    0.2072   -5.1917    2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -3.9065    3.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -3.1844    1.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0252   -2.8663    1.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -2.3987    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -3.0982    1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.1022    2.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7773   -0.9739    2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    0.1126    1.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3323   -0.3317    0.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.1560   -0.6242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5248   -0.8148   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -1.7900   -1.9870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3204   -2.7664   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -2.3595   -1.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -3.2867   -2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.8610   -3.1848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0533   -1.5051   -4.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    0.0679   -2.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6885    0.8656   -4.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    0.8501   -1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.6703    1.6716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3711    0.8105    3.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    1.9129    0.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2508    2.5104    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    3.6716    0.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0926    4.7460   -0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    5.9276    0.5784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7180    6.9051    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    6.3926    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    5.2246   -0.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2757    4.9329   -1.8930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    3.9352    0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9742    4.0631    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    1.9515    0.4113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8203    1.8132   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776    3.3259    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    1.2166    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    0.2657    0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8388    0.8255   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -1.0256    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -1.0528   -0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -2.3547    0.4991 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2663   -2.4666    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -3.4693   -0.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243   -3.1154   -1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -4.1317    0.8852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0679   -4.9649    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -5.0034    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -5.1465    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -5.3770    3.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -6.0731    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -3.2497    3.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8119   -2.2915    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -1.0032    3.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -1.9787    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -0.6581    3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -0.3298    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    0.8652    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.9007    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -1.4386   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -0.3170   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -3.2672   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -2.1498   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -3.4701   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -3.6482   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -4.2020   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -2.8799   -3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -0.2654   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -1.2701   -5.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.6046   -2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    1.2761   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    0.2154   -5.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9694   -0.1786    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.7321    3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    0.0030    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4677    7.0378   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    7.0093    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    5.4428   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    5.1684   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    5.6516   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6071    1.4689   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    3.4584    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    1.8819    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    0.5060    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -0.0378    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    1.9284   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510    0.6230   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    0.2933   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -2.3531    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081   -1.7844    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230   -2.1926   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947   -3.4838    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -4.2768   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -3.5411   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -4.5039   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -5.9952    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -5.0325   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -4.8858    1.5716 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
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 49112  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.633   4.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.818   5.893   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.474  -3.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.530   5.297   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.958  -0.595   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.967   3.681   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.808   7.607   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -13.520   3.583   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.484  -2.043   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7   21                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   35                                                            
CONECT   11   44                                                            
CONECT   12    1   23                                                       
CONECT   13   17   22                                                       
CONECT   14   16   33                                                       
CONECT   15   24   34                                                       
CONECT   16    2   14   25                                                  
CONECT   17    3   13   45                                                  
CONECT   18    4   25   28                                                  
CONECT   19    5   27   30                                                  
CONECT   20    6   27   31                                                  
CONECT   21    7   29   46                                                  
CONECT   22   13   26   36                                                  
CONECT   23   12   35   47                                                  
CONECT   24   15   46   48                                                  
CONECT   25   16   18   37                                                  
CONECT   26   22   32   38                                                  
CONECT   27   19   20   48                                                  
CONECT   28   18   35   39                                                  
CONECT   29   21   34   40                                                  
CONECT   30   19   33   49                                                  
CONECT   31   20   41   47                                                  
CONECT   32   26   45   49                                                  
CONECT   33    8   14   30   42                                             
CONECT   34    9   15   29   44                                             
CONECT   35   10   23   28   43                                             
CONECT   36   22                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   31                                                            
CONECT   42   33                                                            
CONECT   43   35                                                            
CONECT   44   11   34                                                       
CONECT   45   17   32                                                       
CONECT   46   21   24                                                       
CONECT   47   23   31                                                       
CONECT   48   24   27                                                       
CONECT   49   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

COMPND    HMDB0061026
HETATM    1  C1  UNL     1       0.207  -5.192   2.911  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.978  -3.907   3.048  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.189  -3.184   1.731  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.025  -2.866   1.168  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.219  -2.399   1.621  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.304  -3.098   1.515  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.358  -1.102   2.241  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.777  -0.974   2.809  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.138   0.113   1.351  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.332  -0.332   0.075  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.393   0.156  -0.624  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.525  -0.815  -0.837  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.181  -1.790  -1.987  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.320  -2.766  -2.040  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.954  -2.359  -1.782  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.539  -3.287  -2.695  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.120  -0.861  -3.185  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.053  -1.505  -4.376  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.941   0.068  -2.888  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.688   0.866  -4.137  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.167   0.850  -1.768  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.227   0.670   1.672  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.371   0.811   3.214  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.646   1.913   0.997  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.251   2.510   0.125  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.818   3.672   0.505  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.093   4.746  -0.111  1.00  0.00           O  
HETATM   28  C20 UNL     1      -0.388   5.928   0.578  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.718   6.905   0.313  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.732   6.393   0.029  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.504   5.225  -0.481  1.00  0.00           C  
HETATM   32  N1  UNL     1      -2.276   4.933  -1.893  1.00  0.00           N  
HETATM   33  C24 UNL     1      -2.251   3.935   0.307  1.00  0.00           C  
HETATM   34  O9  UNL     1      -2.974   4.063   1.490  1.00  0.00           O  
HETATM   35  C25 UNL     1       2.059   1.951   0.411  1.00  0.00           C  
HETATM   36  C26 UNL     1       1.820   1.813  -1.072  1.00  0.00           C  
HETATM   37  O10 UNL     1       2.478   3.326   0.505  1.00  0.00           O  
HETATM   38  C27 UNL     1       3.118   1.217   1.046  1.00  0.00           C  
HETATM   39  C28 UNL     1       4.009   0.266   0.303  1.00  0.00           C  
HETATM   40  C29 UNL     1       4.839   0.826  -0.802  1.00  0.00           C  
HETATM   41  C30 UNL     1       3.343  -1.026   0.013  1.00  0.00           C  
HETATM   42  O11 UNL     1       2.352  -1.053  -0.675  1.00  0.00           O  
HETATM   43  C31 UNL     1       3.781  -2.355   0.499  1.00  0.00           C  
HETATM   44  C32 UNL     1       5.266  -2.467   0.113  1.00  0.00           C  
HETATM   45  C33 UNL     1       2.981  -3.469  -0.044  1.00  0.00           C  
HETATM   46  O12 UNL     1       2.324  -3.115  -1.217  1.00  0.00           O  
HETATM   47  C34 UNL     1       2.016  -4.132   0.885  1.00  0.00           C  
HETATM   48  C35 UNL     1       1.068  -4.965   0.049  1.00  0.00           C  
HETATM   49  O13 UNL     1       2.754  -5.003   1.687  1.00  0.00           O  
HETATM   50  H1  UNL     1      -0.616  -5.147   2.168  1.00  0.00           H  
HETATM   51  H2  UNL     1      -0.309  -5.377   3.895  1.00  0.00           H  
HETATM   52  H3  UNL     1       0.862  -6.073   2.762  1.00  0.00           H  
HETATM   53  H4  UNL     1       0.429  -3.250   3.752  1.00  0.00           H  
HETATM   54  H5  UNL     1       1.983  -4.198   3.476  1.00  0.00           H  
HETATM   55  H6  UNL     1       1.812  -2.292   2.032  1.00  0.00           H  
HETATM   56  H7  UNL     1      -0.691  -1.003   3.105  1.00  0.00           H  
HETATM   57  H8  UNL     1      -3.289  -1.979   2.793  1.00  0.00           H  
HETATM   58  H9  UNL     1      -2.793  -0.658   3.858  1.00  0.00           H  
HETATM   59  H10 UNL     1      -3.381  -0.330   2.134  1.00  0.00           H  
HETATM   60  H11 UNL     1      -1.888   0.865   1.642  1.00  0.00           H  
HETATM   61  H12 UNL     1      -2.852   0.901   0.106  1.00  0.00           H  
HETATM   62  H13 UNL     1      -3.798  -1.439  -0.002  1.00  0.00           H  
HETATM   63  H14 UNL     1      -4.453  -0.317  -1.185  1.00  0.00           H  
HETATM   64  H15 UNL     1      -4.344  -3.267  -1.033  1.00  0.00           H  
HETATM   65  H16 UNL     1      -5.267  -2.150  -2.067  1.00  0.00           H  
HETATM   66  H17 UNL     1      -4.302  -3.470  -2.876  1.00  0.00           H  
HETATM   67  H18 UNL     1      -0.522  -3.648  -2.345  1.00  0.00           H  
HETATM   68  H19 UNL     1      -2.173  -4.202  -2.723  1.00  0.00           H  
HETATM   69  H20 UNL     1      -1.370  -2.880  -3.692  1.00  0.00           H  
HETATM   70  H21 UNL     1      -4.084  -0.265  -3.131  1.00  0.00           H  
HETATM   71  H22 UNL     1      -3.770  -1.270  -5.016  1.00  0.00           H  
HETATM   72  H23 UNL     1      -1.079  -0.605  -2.703  1.00  0.00           H  
HETATM   73  H24 UNL     1      -0.664   1.276  -4.193  1.00  0.00           H  
HETATM   74  H25 UNL     1      -1.918   0.215  -5.006  1.00  0.00           H  
HETATM   75  H26 UNL     1      -2.433   1.714  -4.208  1.00  0.00           H  
HETATM   76  H27 UNL     1       0.969  -0.179   1.521  1.00  0.00           H  
HETATM   77  H28 UNL     1       0.985   1.732   3.394  1.00  0.00           H  
HETATM   78  H29 UNL     1       0.902   0.003   3.698  1.00  0.00           H  
HETATM   79  H30 UNL     1      -0.621   0.892   3.701  1.00  0.00           H  
HETATM   80  H31 UNL     1       0.669   2.686   1.840  1.00  0.00           H  
HETATM   81  H32 UNL     1      -0.550   3.858   1.578  1.00  0.00           H  
HETATM   82  H33 UNL     1      -0.433   5.748   1.674  1.00  0.00           H  
HETATM   83  H34 UNL     1       1.719   6.499   0.556  1.00  0.00           H  
HETATM   84  H35 UNL     1       0.627   7.828   0.963  1.00  0.00           H  
HETATM   85  H36 UNL     1       0.754   7.158  -0.767  1.00  0.00           H  
HETATM   86  H37 UNL     1      -1.468   7.038  -0.861  1.00  0.00           H  
HETATM   87  H38 UNL     1      -2.295   7.009   0.761  1.00  0.00           H  
HETATM   88  H39 UNL     1      -3.587   5.443  -0.398  1.00  0.00           H  
HETATM   89  H40 UNL     1      -1.273   5.168  -2.075  1.00  0.00           H  
HETATM   90  H41 UNL     1      -2.834   5.652  -2.429  1.00  0.00           H  
HETATM   91  H42 UNL     1      -2.792   3.158  -0.301  1.00  0.00           H  
HETATM   92  H43 UNL     1      -3.948   3.989   1.351  1.00  0.00           H  
HETATM   93  H44 UNL     1       0.913   1.168  -1.282  1.00  0.00           H  
HETATM   94  H45 UNL     1       1.480   2.792  -1.543  1.00  0.00           H  
HETATM   95  H46 UNL     1       2.607   1.469  -1.699  1.00  0.00           H  
HETATM   96  H47 UNL     1       2.792   3.458   1.457  1.00  0.00           H  
HETATM   97  H48 UNL     1       3.833   1.882   1.644  1.00  0.00           H  
HETATM   98  H49 UNL     1       2.803   0.506   1.879  1.00  0.00           H  
HETATM   99  H50 UNL     1       4.794  -0.038   1.086  1.00  0.00           H  
HETATM  100  H51 UNL     1       4.805   1.928  -0.910  1.00  0.00           H  
HETATM  101  H52 UNL     1       5.951   0.623  -0.684  1.00  0.00           H  
HETATM  102  H53 UNL     1       4.655   0.293  -1.785  1.00  0.00           H  
HETATM  103  H54 UNL     1       3.815  -2.353   1.634  1.00  0.00           H  
HETATM  104  H55 UNL     1       5.808  -1.784   0.798  1.00  0.00           H  
HETATM  105  H56 UNL     1       5.423  -2.193  -0.931  1.00  0.00           H  
HETATM  106  H57 UNL     1       5.595  -3.484   0.379  1.00  0.00           H  
HETATM  107  H58 UNL     1       3.711  -4.277  -0.345  1.00  0.00           H  
HETATM  108  H59 UNL     1       2.698  -3.541  -2.022  1.00  0.00           H  
HETATM  109  H60 UNL     1       0.061  -4.504  -0.030  1.00  0.00           H  
HETATM  110  H61 UNL     1       0.956  -5.995   0.380  1.00  0.00           H  
HETATM  111  H62 UNL     1       1.432  -5.033  -1.020  1.00  0.00           H  
HETATM  112  H63 UNL     1       3.730  -4.886   1.572  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   47   55
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   56
CONECT    8   57   58   59
CONECT    9   10   22   60
CONECT   10   11
CONECT   11   12   21   61
CONECT   12   13   62   63
CONECT   13   14   15   17
CONECT   14   64   65   66
CONECT   15   16
CONECT   16   67   68   69
CONECT   17   18   19   70
CONECT   18   71
CONECT   19   20   21   72
CONECT   20   73   74   75
CONECT   22   23   24   76
CONECT   23   77   78   79
CONECT   24   25   35   80
CONECT   25   26
CONECT   26   27   33   81
CONECT   27   28
CONECT   28   29   30   82
CONECT   29   83   84   85
CONECT   30   31   86   87
CONECT   31   32   33   88
CONECT   32   89   90
CONECT   33   34   91
CONECT   34   92
CONECT   35   36   37   38
CONECT   36   93   94   95
CONECT   37   96
CONECT   38   39   97   98
CONECT   39   40   41   99
CONECT   40  100  101  102
CONECT   41   42   42   43
CONECT   43   44   45  103
CONECT   44  104  105  106
CONECT   45   46   47  107
CONECT   46  108
CONECT   47   48   49
CONECT   48  109  110  111
CONECT   49  112
END

HMDB0061026
     RDKit          3D
norerythromycin
112114  0  0  0  0  0  0  0  0999 V2000
    0.2072   -5.1917    2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -3.9065    3.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -3.1844    1.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0252   -2.8663    1.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -2.3987    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -3.0982    1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.1022    2.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7773   -0.9739    2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    0.1126    1.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3323   -0.3317    0.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.1560   -0.6242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5248   -0.8148   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -1.7900   -1.9870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3204   -2.7664   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -2.3595   -1.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -3.2867   -2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.8610   -3.1848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0533   -1.5051   -4.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    0.0679   -2.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6885    0.8656   -4.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    0.8501   -1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.6703    1.6716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3711    0.8105    3.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    1.9129    0.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2508    2.5104    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    3.6716    0.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0926    4.7460   -0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    5.9276    0.5784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7180    6.9051    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    6.3926    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    5.2246   -0.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2757    4.9329   -1.8930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    3.9352    0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9742    4.0631    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    1.9515    0.4113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8203    1.8132   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776    3.3259    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    1.2166    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    0.2657    0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8388    0.8255   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -1.0256    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -1.0528   -0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -2.3547    0.4991 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2663   -2.4666    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -3.4693   -0.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243   -3.1154   -1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -4.1317    0.8852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0679   -4.9649    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -5.0034    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -5.1465    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -5.3770    3.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -6.0731    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -3.2497    3.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -4.1978    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -2.2915    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -1.0032    3.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -1.9787    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -0.6581    3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -0.3298    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    0.8652    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.9007    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -1.4386   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -0.3170   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -3.2672   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -2.1498   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -3.4701   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -3.6482   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -4.2020   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -2.8799   -3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -0.2654   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -1.2701   -5.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.6046   -2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    1.2761   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    0.2154   -5.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    1.7140   -4.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.1786    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.7321    3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    0.0030    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    0.8917    3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    2.6860    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    3.8585    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    5.7476    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    6.4985    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    7.8276    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    7.1584   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    7.0378   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    7.0093    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    5.4428   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    5.1684   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    5.6516   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    3.1581   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475    3.9893    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    1.1683   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.7920   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.4689   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    3.4584    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    1.8819    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    0.5060    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -0.0378    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    1.9284   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510    0.6230   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    0.2933   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -2.3531    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081   -1.7844    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230   -2.1926   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947   -3.4838    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -4.2768   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -3.5411   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -4.5039   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -5.9952    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -5.0325   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -4.8858    1.5716 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 24 35  1  0
 35 36  1  0
 35 37  1  6
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  1
 47  3  1  0
 21 11  1  0
 33 26  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  1
  7 56  1  1
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  1
 11 61  1  1
 12 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  6
 18 71  1  0
 19 72  1  1
 20 73  1  0
 20 74  1  0
 20 75  1  0
 22 76  1  6
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  1
 26 81  1  1
 28 82  1  1
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  6
 32 89  1  0
 32 90  1  0
 33 91  1  6
 34 92  1  0
 36 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  1
 40100  1  0
 40101  1  0
 40102  1  0
 43103  1  1
 44104  1  0
 44105  1  0
 44106  1  0
 45107  1  6
 46108  1  0
 48109  1  0
 48110  1  0
 48111  1  0
 49112  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₆₃NO₁₃

Average Molecular Weight

705.8736

Monoisotopic Molecular Weight

705.429941107

IUPAC Name

(3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-{[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@]1(C)O

InChI Identifier

InChI=1S/C35H63NO13/c1-12-23-35(10,43)28(39)18(4)25(37)16(2)14-33(8,42)30(49-32-26(38)22(36)13-17(3)45-32)19(5)27(20(6)31(41)47-23)48-24-15-34(9,44-11)29(40)21(7)46-24/h16-24,26-30,32,38-40,42-43H,12-15,36H2,1-11H3/t16-,17-,18-,19-,20+,21+,22+,23-,24+,26-,27+,28-,29+,30-,32+,33-,34-,35-/m0/s1

InChI Key

NAZBWJMUFFNFTC-RDEJFGNWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Ynone
Benzenoid
Cyclic alcohol
Tertiary alcohol
Polyol
Acetylide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061026)

Organ

Kidney (HMDB: HMDB0061026)
Liver (HMDB: HMDB0061026)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061026)

Cellular substructure

Cytoplasm (HMDB: HMDB0061026)

Source

Endogenous

Endogenous (HMDB: HMDB0061026)

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
Water Solubility	0.57 g/L	ALOGPS
logP	1.59	ALOGPS
logP	1.78	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	216.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	175.97 m³·mol⁻¹	ChemAxon
Polarizability	74.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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+H]+	249.8	30932474
DeepCCS	[M-H]-	248.077	30932474
DeepCCS	[M-2H]-	282.109	30932474
DeepCCS	[M+Na]+	255.97	30932474
AllCCS	[M+H]+	255.9	32859911
AllCCS	[M+H-H2O]+	255.3	32859911
AllCCS	[M+NH4]+	256.5	32859911
AllCCS	[M+Na]+	256.6	32859911
AllCCS	[M-H]-	259.7	32859911
AllCCS	[M+Na-2H]-	264.8	32859911
AllCCS	[M+HCOO]-	270.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
norerythromycin	CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@]1(C)O	3470.1	Standard polar	33892256
norerythromycin	CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@]1(C)O	4923.1	Standard non polar	33892256
norerythromycin	CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@]1(C)O	4426.5	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 - norerythromycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-9400007000-9456402746fc6bd3b2fe	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norerythromycin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	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 - norerythromycin 10V, Positive-QTOF	splash10-0a6r-0100192200-759a568b96bc4bd2589d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norerythromycin 20V, Positive-QTOF	splash10-066r-3200790000-ec4ac42646ceb7f71f18	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norerythromycin 40V, Positive-QTOF	splash10-06di-9200750000-8028f7476c1e6fffc7c7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norerythromycin 10V, Negative-QTOF	splash10-0ufr-1500093600-9acd279fefa2d872524e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norerythromycin 20V, Negative-QTOF	splash10-0571-0201493000-80566600fabd03cc2bf0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norerythromycin 40V, Negative-QTOF	splash10-052f-6300940000-87403dc6ee445f97a0a5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norerythromycin 10V, Negative-QTOF	splash10-0udi-0000010900-336c2578cd74846339d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norerythromycin 20V, Negative-QTOF	splash10-0f6x-1900010200-1bc842b9ded480ca660a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norerythromycin 40V, Negative-QTOF	splash10-054o-5900011100-dd39d1821f02f4319e73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norerythromycin 10V, Positive-QTOF	splash10-0a4i-0000011900-0153dcad24d3327ac106	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norerythromycin 20V, Positive-QTOF	splash10-0a7i-2900052200-f07a416de8d4ab930089	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norerythromycin 40V, Positive-QTOF	splash10-03di-6900000000-d9e7f9be3b2ad630d63b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770007

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

Not Available

Showing metabocard for norerythromycin (HMDB0061026)

MOL for HMDB0061026 (norerythromycin)

3D MOL for HMDB0061026 (norerythromycin)

3D SDF for HMDB0061026 (norerythromycin)

3D-SDF for HMDB0061026 (norerythromycin)

PDB for HMDB0061026 (norerythromycin)

3D PDB for HMDB0061026 (norerythromycin)

SMILES for HMDB0061026 (norerythromycin)

INCHI for HMDB0061026 (norerythromycin)

Structure for HMDB0061026 (norerythromycin)

3D Structure for HMDB0061026 (norerythromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra