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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:10:26 UTC

Update Date

2021-09-26 23:10:24 UTC

HMDB ID

HMDB0255523

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Neoisomidecamycin

Description

Neoisomidecamycin 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 very few articles have been published on Neoisomidecamycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Neoisomidecamycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Neoisomidecamycin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112117102D          

 57 59  0  0  0  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0416   -7.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -7.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 28 48  1  0  0  0  0
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 27 51  1  0  0  0  0
 20 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 18 55  1  0  0  0  0
 15 56  1  0  0  0  0
 11 57  1  0  0  0  0
M  END

HMDB0255523
     RDKit          3D
Neoisomidecamycin
124126  0  0  0  0  0  0  0  0999 V2000
   -6.4698    6.1082   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729    5.0013   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739    3.8760   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6456    4.0022    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.7066   -1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391    1.6069   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772    0.4097   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    0.4941   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350    1.6432   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4797   -0.6278   -0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7172   -1.7891   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6559   -1.6684    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0278   -3.0029   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -2.7830   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694   -3.1192   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -3.8822   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -5.0723   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -3.0273    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   -2.5143    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -1.6609    2.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -1.9756    3.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -0.1868    2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.5817    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    1.9153    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    1.6945    4.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    0.6336    4.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.6364    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    1.2559    0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    0.3621    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.4386    1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.2418    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -1.6981    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    0.4982    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -0.0798   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2084    1.0819   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -0.1913   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635    0.1504   -2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -0.9472   -1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6791   -1.3886    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1953   -3.5749    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854   -3.1067   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3792   -1.8906   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0939    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0458    2.6073   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0718    1.4068   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    0.7841   -1.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    1.6196   -2.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4767    6.3792   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400    5.7446    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6740    4.5853   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    5.3558   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063    1.9203    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    0.3708   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -0.5398   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8165   -2.0058   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244   -2.6799    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8130   -1.0029    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856   -1.2931    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933   -3.5434    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7697   -3.7106   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514   -2.2158   -2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -2.8145   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778   -4.3194   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495   -5.2746    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4302   -1.8940    3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3740   -1.8829    3.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969   -0.1464    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.2719    3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.0077    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    2.5794    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    2.5127    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    2.5992    4.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.4321    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -0.6624   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7411    1.7263    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989    1.5742   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9263    1.8214   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    1.0364   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062    0.5022   -2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815   -0.7139   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -1.7368   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8589   -3.5701    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57124  1  0
M  END


  Mrv1652309112117102D          

 57 59  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
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 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 38 39  1  0  0  0  0
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 27 51  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 18 55  1  0  0  0  0
 15 56  1  0  0  0  0
 11 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255523

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(OC2C(CC=O)CC(C)C=CC(O)C=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)14-13-15-28(44)17-16-23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13,15-17,19,23-29,33-40,44,48-49H,11-12,14,18,20-22H2,1-10H3

> <INCHI_KEY>
QGBBTOCKLLZIPJ-UHFFFAOYSA-N

> <FORMULA>
C41H67NO15

> <MOLECULAR_WEIGHT>
813.979

> <EXACT_MASS>
813.451070461

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.64276088145283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-(dimethylamino)-5-hydroxy-6-{[12-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.2632779403333325

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.820483181073335

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.709540082447752

> <JCHEM_PKA_STRONGEST_BASIC>
7.895228159014426

> <JCHEM_POLAR_SURFACE_AREA>
206.05

> <JCHEM_REFRACTIVITY>
206.4338000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-(dimethylamino)-5-hydroxy-6-{[12-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255523
     RDKit          3D
Neoisomidecamycin
124126  0  0  0  0  0  0  0  0999 V2000
   -6.4698    6.1082   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729    5.0013   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739    3.8760   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6456    4.0022    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.7066   -1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391    1.6069   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772    0.4097   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    0.4941   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350    1.6432   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4797   -0.6278   -0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7172   -1.7891   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6559   -1.6684    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0278   -3.0029   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -2.7830   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694   -3.1192   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -3.8822   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -5.0723   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -3.0273    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   -2.5143    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -1.6609    2.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -1.9756    3.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -0.1868    2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.5817    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    1.9153    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    1.6945    4.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    0.6336    4.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.6364    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1893   -0.0798   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    0.7514    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.0819   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -0.1913   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9928   -0.9472   -1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6791   -1.3886    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4854   -3.1067   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3792   -1.8906   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2927    1.0286   -3.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    0.9798   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    2.3518   -0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0651    0.7841   -1.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5969   -0.1464    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.2719    3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.0077    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    2.5794    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    2.5127    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0126   -0.4321    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -0.6624   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2618   -1.9810    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -2.2302    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    1.5382    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    1.7263    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989    1.5742   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9263    1.8214   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    1.0364   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062    0.5022   -2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815   -0.7139   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -1.7368   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977   -1.7985    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589   -3.5701    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302   -3.8758   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3871   -2.0252    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676   -1.7995   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   -0.9590    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7310    0.8226    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422   -1.7314    2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4405   -1.5037    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584   -0.3861    3.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.6198   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    3.2212   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9802    2.9219   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    0.0100   -3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.6914   -4.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    1.3937   -3.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    0.7642   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    2.6293   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    2.4505   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    2.4953   -2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8696    1.0280   -3.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.944 -13.680   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.390 -13.680   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   57                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   56                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   55                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   52                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21    6   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   51                                                  
CONECT   28   27   29   48                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   46   47                                             
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   36                                                            
CONECT   47   36                                                            
CONECT   48   28   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   27                                                            
CONECT   52   20   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   18                                                            
CONECT   56   15                                                            
CONECT   57   11                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0255523
HETATM    1  C1  UNL     1      -6.470   6.108  -0.629  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.873   5.001  -1.439  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.474   3.876  -0.556  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.646   4.002   0.680  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.927   2.707  -1.036  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.539   1.607  -0.184  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.277   0.410  -0.739  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.751   0.494  -0.690  1.00  0.00           C  
HETATM    9  O3  UNL     1      -7.235   1.643  -0.447  1.00  0.00           O  
HETATM   10  O4  UNL     1      -7.480  -0.628  -0.902  1.00  0.00           O  
HETATM   11  C7  UNL     1      -7.717  -1.789  -0.195  1.00  0.00           C  
HETATM   12  C8  UNL     1      -7.656  -1.668   1.314  1.00  0.00           C  
HETATM   13  C9  UNL     1      -7.028  -3.003  -0.719  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.918  -2.783  -1.648  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.669  -3.119  -1.612  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.947  -3.882  -0.543  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.565  -5.072  -0.186  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.425  -3.027   0.558  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.913  -2.514   1.644  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.386  -1.661   2.752  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.352  -1.976   3.959  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.625  -0.187   2.470  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.507   0.582   1.929  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.359   1.915   2.638  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.089   1.694   4.101  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.942   0.634   4.630  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.246   0.636   0.463  1.00  0.00           C  
HETATM   28  O7  UNL     1      -0.958   1.256   0.413  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.069   0.362   0.115  1.00  0.00           C  
HETATM   30  O8  UNL     1       0.917   0.439   1.236  1.00  0.00           O  
HETATM   31  C23 UNL     1       2.092  -0.242   1.118  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.996  -1.698   0.824  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.945   0.498   0.087  1.00  0.00           C  
HETATM   34  O9  UNL     1       4.189  -0.080  -0.012  1.00  0.00           O  
HETATM   35  C26 UNL     1       5.214   0.751   0.396  1.00  0.00           C  
HETATM   36  C27 UNL     1       6.208   1.082  -0.683  1.00  0.00           C  
HETATM   37  C28 UNL     1       6.905  -0.191  -1.108  1.00  0.00           C  
HETATM   38  C29 UNL     1       8.064   0.150  -2.012  1.00  0.00           C  
HETATM   39  O10 UNL     1       5.993  -0.947  -1.843  1.00  0.00           O  
HETATM   40  C30 UNL     1       7.357  -0.906   0.147  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.679  -1.389   0.025  1.00  0.00           O  
HETATM   42  C31 UNL     1       9.066  -2.690   0.037  1.00  0.00           C  
HETATM   43  O12 UNL     1       8.195  -3.575   0.171  1.00  0.00           O  
HETATM   44  C32 UNL     1      10.485  -3.107  -0.104  1.00  0.00           C  
HETATM   45  C33 UNL     1      11.379  -1.891  -0.361  1.00  0.00           C  
HETATM   46  C34 UNL     1       7.145  -0.094   1.391  1.00  0.00           C  
HETATM   47  C35 UNL     1       7.464  -1.030   2.563  1.00  0.00           C  
HETATM   48  O13 UNL     1       5.812   0.245   1.541  1.00  0.00           O  
HETATM   49  C36 UNL     1       2.210   0.450  -1.225  1.00  0.00           C  
HETATM   50  N1  UNL     1       2.908   1.214  -2.196  1.00  0.00           N  
HETATM   51  C37 UNL     1       3.046   2.607  -1.978  1.00  0.00           C  
HETATM   52  C38 UNL     1       2.293   1.029  -3.498  1.00  0.00           C  
HETATM   53  C39 UNL     1       0.811   0.980  -1.037  1.00  0.00           C  
HETATM   54  O14 UNL     1       0.903   2.352  -0.771  1.00  0.00           O  
HETATM   55  C40 UNL     1      -3.072   1.407  -0.439  1.00  0.00           C  
HETATM   56  O15 UNL     1      -3.065   0.784  -1.716  1.00  0.00           O  
HETATM   57  C41 UNL     1      -2.710   1.620  -2.735  1.00  0.00           C  
HETATM   58  H1  UNL     1      -7.477   6.379  -1.053  1.00  0.00           H  
HETATM   59  H2  UNL     1      -6.640   5.745   0.410  1.00  0.00           H  
HETATM   60  H3  UNL     1      -5.810   6.981  -0.582  1.00  0.00           H  
HETATM   61  H4  UNL     1      -6.674   4.585  -2.113  1.00  0.00           H  
HETATM   62  H5  UNL     1      -5.040   5.356  -2.097  1.00  0.00           H  
HETATM   63  H6  UNL     1      -4.806   1.920   0.811  1.00  0.00           H  
HETATM   64  H7  UNL     1      -4.978   0.371  -1.829  1.00  0.00           H  
HETATM   65  H8  UNL     1      -4.872  -0.540  -0.328  1.00  0.00           H  
HETATM   66  H9  UNL     1      -8.816  -2.006  -0.372  1.00  0.00           H  
HETATM   67  H10 UNL     1      -7.424  -2.680   1.703  1.00  0.00           H  
HETATM   68  H11 UNL     1      -6.813  -1.003   1.551  1.00  0.00           H  
HETATM   69  H12 UNL     1      -8.586  -1.293   1.754  1.00  0.00           H  
HETATM   70  H13 UNL     1      -6.593  -3.543   0.176  1.00  0.00           H  
HETATM   71  H14 UNL     1      -7.770  -3.711  -1.124  1.00  0.00           H  
HETATM   72  H15 UNL     1      -6.251  -2.216  -2.537  1.00  0.00           H  
HETATM   73  H16 UNL     1      -4.020  -2.814  -2.459  1.00  0.00           H  
HETATM   74  H17 UNL     1      -2.978  -4.319  -1.034  1.00  0.00           H  
HETATM   75  H18 UNL     1      -4.450  -5.275   0.780  1.00  0.00           H  
HETATM   76  H19 UNL     1      -2.348  -2.787   0.278  1.00  0.00           H  
HETATM   77  H20 UNL     1      -5.010  -2.668   1.859  1.00  0.00           H  
HETATM   78  H21 UNL     1      -2.430  -1.894   3.197  1.00  0.00           H  
HETATM   79  H22 UNL     1      -4.090  -2.991   4.267  1.00  0.00           H  
HETATM   80  H23 UNL     1      -4.136  -1.205   4.718  1.00  0.00           H  
HETATM   81  H24 UNL     1      -5.374  -1.883   3.531  1.00  0.00           H  
HETATM   82  H25 UNL     1      -4.597  -0.146   1.953  1.00  0.00           H  
HETATM   83  H26 UNL     1      -3.885   0.272   3.485  1.00  0.00           H  
HETATM   84  H27 UNL     1      -1.583   0.008   2.316  1.00  0.00           H  
HETATM   85  H28 UNL     1      -3.244   2.579   2.500  1.00  0.00           H  
HETATM   86  H29 UNL     1      -1.496   2.513   2.264  1.00  0.00           H  
HETATM   87  H30 UNL     1      -2.026   2.599   4.711  1.00  0.00           H  
HETATM   88  H31 UNL     1      -2.013  -0.432   0.174  1.00  0.00           H  
HETATM   89  H32 UNL     1      -0.287  -0.662  -0.051  1.00  0.00           H  
HETATM   90  H33 UNL     1       2.637  -0.116   2.080  1.00  0.00           H  
HETATM   91  H34 UNL     1       3.031  -2.075   0.585  1.00  0.00           H  
HETATM   92  H35 UNL     1       1.262  -1.981   0.050  1.00  0.00           H  
HETATM   93  H36 UNL     1       1.725  -2.230   1.771  1.00  0.00           H  
HETATM   94  H37 UNL     1       3.013   1.538   0.450  1.00  0.00           H  
HETATM   95  H38 UNL     1       4.741   1.726   0.713  1.00  0.00           H  
HETATM   96  H39 UNL     1       5.699   1.574  -1.507  1.00  0.00           H  
HETATM   97  H40 UNL     1       6.926   1.821  -0.270  1.00  0.00           H  
HETATM   98  H41 UNL     1       8.641   1.036  -1.628  1.00  0.00           H  
HETATM   99  H42 UNL     1       7.606   0.502  -2.982  1.00  0.00           H  
HETATM  100  H43 UNL     1       8.682  -0.714  -2.251  1.00  0.00           H  
HETATM  101  H44 UNL     1       5.676  -1.737  -1.351  1.00  0.00           H  
HETATM  102  H45 UNL     1       6.698  -1.799   0.245  1.00  0.00           H  
HETATM  103  H46 UNL     1      10.859  -3.570   0.857  1.00  0.00           H  
HETATM  104  H47 UNL     1      10.630  -3.876  -0.884  1.00  0.00           H  
HETATM  105  H48 UNL     1      12.387  -2.025   0.105  1.00  0.00           H  
HETATM  106  H49 UNL     1      11.568  -1.800  -1.466  1.00  0.00           H  
HETATM  107  H50 UNL     1      10.911  -0.959   0.013  1.00  0.00           H  
HETATM  108  H51 UNL     1       7.731   0.823   1.433  1.00  0.00           H  
HETATM  109  H52 UNL     1       6.642  -1.731   2.753  1.00  0.00           H  
HETATM  110  H53 UNL     1       8.440  -1.504   2.387  1.00  0.00           H  
HETATM  111  H54 UNL     1       7.558  -0.386   3.463  1.00  0.00           H  
HETATM  112  H55 UNL     1       2.125  -0.620  -1.577  1.00  0.00           H  
HETATM  113  H56 UNL     1       2.248   3.221  -2.466  1.00  0.00           H  
HETATM  114  H57 UNL     1       3.249   2.937  -0.946  1.00  0.00           H  
HETATM  115  H58 UNL     1       3.980   2.922  -2.544  1.00  0.00           H  
HETATM  116  H59 UNL     1       2.328   0.010  -3.881  1.00  0.00           H  
HETATM  117  H60 UNL     1       2.857   1.691  -4.215  1.00  0.00           H  
HETATM  118  H61 UNL     1       1.252   1.394  -3.532  1.00  0.00           H  
HETATM  119  H62 UNL     1       0.189   0.764  -1.939  1.00  0.00           H  
HETATM  120  H63 UNL     1       0.313   2.629  -0.026  1.00  0.00           H  
HETATM  121  H64 UNL     1      -2.688   2.451  -0.659  1.00  0.00           H  
HETATM  122  H65 UNL     1      -3.400   2.495  -2.846  1.00  0.00           H  
HETATM  123  H66 UNL     1      -1.653   1.933  -2.762  1.00  0.00           H  
HETATM  124  H67 UNL     1      -2.870   1.028  -3.686  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   55   63
CONECT    7    8   64   65
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   13   66
CONECT   12   67   68   69
CONECT   13   14   70   71
CONECT   14   15   15   72
CONECT   15   16   73
CONECT   16   17   18   74
CONECT   17   75
CONECT   18   19   19   76
CONECT   19   20   77
CONECT   20   21   22   78
CONECT   21   79   80   81
CONECT   22   23   82   83
CONECT   23   24   27   84
CONECT   24   25   85   86
CONECT   25   26   26   87
CONECT   27   28   55   88
CONECT   28   29
CONECT   29   30   53   89
CONECT   30   31
CONECT   31   32   33   90
CONECT   32   91   92   93
CONECT   33   34   49   94
CONECT   34   35
CONECT   35   36   48   95
CONECT   36   37   96   97
CONECT   37   38   39   40
CONECT   38   98   99  100
CONECT   39  101
CONECT   40   41   46  102
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  103  104
CONECT   45  105  106  107
CONECT   46   47   48  108
CONECT   47  109  110  111
CONECT   49   50   53  112
CONECT   50   51   52
CONECT   51  113  114  115
CONECT   52  116  117  118
CONECT   53   54  119
CONECT   54  120
CONECT   55   56  121
CONECT   56   57
CONECT   57  122  123  124
END

HMDB0255523
     RDKit          3D
Neoisomidecamycin
124126  0  0  0  0  0  0  0  0999 V2000
   -6.4698    6.1082   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729    5.0013   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739    3.8760   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6456    4.0022    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.7066   -1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391    1.6069   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772    0.4097   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    0.4941   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350    1.6432   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4797   -0.6278   -0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7172   -1.7891   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6559   -1.6684    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0278   -3.0029   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -2.7830   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694   -3.1192   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -3.8822   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -5.0723   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -3.0273    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   -2.5143    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -1.6609    2.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -1.9756    3.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -0.1868    2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.5817    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    1.9153    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    1.6945    4.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    0.6336    4.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.6364    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    1.2559    0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    0.3621    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.4386    1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.2418    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -1.6981    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    0.4982    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -0.0798   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    0.7514    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.0819   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -0.1913   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635    0.1504   -2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -0.9472   -1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3569   -0.9063    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6791   -1.3886    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0658   -2.6903    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1953   -3.5749    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854   -3.1067   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3792   -1.8906   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0939    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637   -1.0296    2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122    0.2446    1.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    0.4496   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    1.2144   -2.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    2.6073   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    1.0286   -3.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    0.9798   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    2.3518   -0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.4068   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    0.7841   -1.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    1.6196   -2.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4767    6.3792   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400    5.7446    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099    6.9813   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740    4.5853   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₆₇NO₁₅

Average Molecular Weight

813.979

Monoisotopic Molecular Weight

813.451070461

IUPAC Name

6-{[4-(dimethylamino)-5-hydroxy-6-{[12-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(OC2C(CC=O)CC(C)C=CC(O)C=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C

InChI Identifier

InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)14-13-15-28(44)17-16-23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13,15-17,19,23-29,33-40,44,48-49H,11-12,14,18,20-22H2,1-10H3

InChI Key

QGBBTOCKLLZIPJ-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Oxane
Alpha-hydrogen aldehyde
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Aldehyde
Organonitrogen compound
Organic nitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.54	ALOGPS
logP	3.26	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	206.05 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	206.43 m³·mol⁻¹	ChemAxon
Polarizability	86.64 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]+	277.995	30932474
DeepCCS	[M-H]-	275.655	30932474
DeepCCS	[M-2H]-	308.893	30932474
DeepCCS	[M+Na]+	283.735	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoisomidecamycin	CCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(OC2C(CC=O)CC(C)C=CC(O)C=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C	4703.9	Standard polar	33892256
Neoisomidecamycin	CCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(OC2C(CC=O)CC(C)C=CC(O)C=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C	4282.9	Standard non polar	33892256
Neoisomidecamycin	CCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(OC2C(CC=O)CC(C)C=CC(O)C=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C	4947.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neoisomidecamycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoisomidecamycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoisomidecamycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoisomidecamycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

85098809

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Neoisomidecamycin (HMDB0255523)

MOL for HMDB0255523 (Neoisomidecamycin)

3D MOL for HMDB0255523 (Neoisomidecamycin)

3D SDF for HMDB0255523 (Neoisomidecamycin)

3D-SDF for HMDB0255523 (Neoisomidecamycin)

PDB for HMDB0255523 (Neoisomidecamycin)

3D PDB for HMDB0255523 (Neoisomidecamycin)

SMILES for HMDB0255523 (Neoisomidecamycin)

INCHI for HMDB0255523 (Neoisomidecamycin)

Structure for HMDB0255523 (Neoisomidecamycin)

3D Structure for HMDB0255523 (Neoisomidecamycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra