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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (2) Show 3 proteins XML

enzymes (1)transporters (2) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:59 UTC

HMDB ID

HMDB0015432

Secondary Accession Numbers

HMDB15432

Metabolite Identification

Common Name

Vecuronium

Description

Monoquaternary homolog of pancuronium. A non-depolarizing neuromuscular blocking agent with shorter duration of action than pancuronium. Its lack of significant cardiovascular effects and lack of dependence on good kidney function for elimination as well as its short duration of action and easy reversibility provide advantages over, or alternatives to, other established neuromuscular blocking agents. [PubChem]

Structure

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

 
  Mrv0541 02231215232D          
 
 44 49  0  0  1  0            999 V2000
   16.1818  -10.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2136  -11.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9005  -10.3615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4773  -10.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1996   -9.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4631  -11.9938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5980  -11.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6087  -10.7828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9077   -9.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7585  -10.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7514  -11.5760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4631  -12.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3274  -10.3757    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.1961   -8.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0327  -11.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7443  -13.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0355  -10.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3345   -9.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3309  -11.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4739   -9.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2067   -8.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0292  -12.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3176  -11.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0258  -11.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7541  -10.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0532   -9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3176  -13.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060  -11.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7648   -9.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060  -12.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8022  -11.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873  -13.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8058  -10.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906  -11.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873  -14.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906  -10.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755  -11.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1720  -14.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060  -14.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3790  -10.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1995  -12.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489  -10.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7762  -12.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0221  -13.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  1  0  0  0
 30 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 16 22  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 37 40  1  0  0  0  0
  2 41  1  6  0  0  0
  6 42  1  1  0  0  0
 11 43  1  6  0  0  0
 22 44  1  6  0  0  0
M  CHG  1  13   1
M  END

HMDB0015432
     RDKit          3D
Vecuronium
 97102  0  0  0  0  0  0  0  0999 V2000
   -7.9925   -2.7338    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962   -1.7575    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6094   -0.9946    0.8658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5171   -1.7121    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.7644    0.8438 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2370   -2.1221    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -0.7493    0.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4976   -0.6022   -0.4036 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2104    0.2853   -0.8589 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0240    1.6695   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0040   -0.5273    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -0.6085    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3871   -0.1118    0.6062 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.4502   -0.6736   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249    1.2824    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    1.6115    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0987    1.1113    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956   -0.3540    2.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490   -0.7430    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -0.1117   -1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3824    0.8447   -1.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.7106   -3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    1.7615   -3.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -0.3466   -3.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.4267    0.2250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7534    0.6595    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.0641   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.4951   -0.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2052    0.5059   -0.9379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    1.7100   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3557   -3.3691    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.8543    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -2.3201    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -0.0186    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -1.5872   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1259   -1.7590   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1083    2.7064    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    1.2464    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5139   -0.9690   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899    2.2485   -4.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    2.4651   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    1.3308   -4.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8122    1.0412   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -1.3772   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 11 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 34  5  1  0
 40 35  1  0
 31  7  1  0
 16 10  1  0
 25 19  1  0
 26 14  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  7 47  1  6
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  1
 11 53  1  6
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 17 62  1  0
 17 63  1  0
 18 64  1  6
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  6
 29 79  1  0
 29 80  1  0
 29 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
M  CHG  1  19   1
M  END

 
  Mrv0541 02231215232D          
 
 44 49  0  0  1  0            999 V2000
   16.1818  -10.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2136  -11.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9005  -10.3615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4773  -10.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3274  -10.3757    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.1961   -8.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2067   -8.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6060  -12.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8022  -11.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3790  -10.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1995  -12.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7762  -12.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0221  -13.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 16 22  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 37 40  1  0  0  0  0
  2 41  1  6  0  0  0
  6 42  1  1  0  0  0
 11 43  1  6  0  0  0
 22 44  1  6  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
HMDB0015432

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
BGSZAXLLHYERSY-XQIGCQGXSA-N

> <FORMULA>
C34H57N2O4

> <MOLECULAR_WEIGHT>
557.8274

> <EXACT_MASS>
557.431833322

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
66.84521549153514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-methylpiperidin-1-ium

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
0.8920891531949218

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.648388180869917

> <JCHEM_POLAR_SURFACE_AREA>
55.839999999999996

> <JCHEM_REFRACTIVITY>
169.30839999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vecuronium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015432
     RDKit          3D
Vecuronium
 97102  0  0  0  0  0  0  0  0999 V2000
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 13 56  1  0
 13 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 17 62  1  0
 17 63  1  0
 18 64  1  6
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  6
 29 79  1  0
 29 80  1  0
 29 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
M  CHG  1  19   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      30.206 -20.095   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.265 -21.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.548 -19.341   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.891 -19.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.239 -18.628   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.864 -22.388   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.850 -21.582   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.870 -20.128   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      31.561 -17.465   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      27.549 -20.075   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.536 -21.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.864 -23.928   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      34.211 -19.368   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      30.233 -16.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.194 -22.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.523 -24.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.533 -20.161   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.224 -17.835   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.218 -21.199   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.885 -17.432   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      30.253 -15.132   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.188 -23.922   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.860 -21.602   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.181 -20.888   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.874 -19.408   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.566 -17.075   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.860 -24.688   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.531 -22.368   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.894 -17.868   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.531 -23.922   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      22.031 -21.370   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      22.190 -24.688   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      22.037 -19.837   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.702 -22.144   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.190 -26.228   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.702 -19.064   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.368 -21.377   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.854 -27.001   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      23.531 -27.001   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.374 -19.837   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      30.239 -23.155   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      28.838 -20.498   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      27.582 -23.082   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      26.175 -25.567   0.000  0.00  0.00           H+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7   41                                             
CONECT    3    1    8    9                                                  
CONECT    4    1   10                                                       
CONECT    5    1                                                            
CONECT    6    2   11   12   42                                             
CONECT    7    2    8                                                       
CONECT    8    3   13    7                                                  
CONECT    9    3   14                                                       
CONECT   10    4   11                                                       
CONECT   11    6   15   10   43                                             
CONECT   12    6   16                                                       
CONECT   13    8   17   18   19                                             
CONECT   14    9   20   21                                                  
CONECT   15   11   22   23   24                                             
CONECT   16   12   22                                                       
CONECT   17   13   25                                                       
CONECT   18   13   26                                                       
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   14                                                            
CONECT   22   15   27   16   44                                             
CONECT   23   15   28                                                       
CONECT   24   15                                                            
CONECT   25   17   29                                                       
CONECT   26   18   29                                                       
CONECT   27   22   30                                                       
CONECT   28   23   31   30                                                  
CONECT   29   25   26                                                       
CONECT   30   27   32   28                                                  
CONECT   31   28   33   34                                                  
CONECT   32   30   35                                                       
CONECT   33   31   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38   39                                                  
CONECT   36   33   40                                                       
CONECT   37   34   40                                                       
CONECT   38   35                                                            
CONECT   39   35                                                            
CONECT   40   36   37                                                       
CONECT   41    2                                                            
CONECT   42    6                                                            
CONECT   43   11                                                            
CONECT   44   22                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0015432
HETATM    1  C1  UNL     1      -7.993  -2.734   1.290  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.896  -1.757   1.417  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.056  -0.752   2.133  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.699  -1.926   0.765  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.609  -0.995   0.866  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.517  -1.712   1.581  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.202  -1.764   0.844  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.165  -2.270   1.796  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.237  -2.122   1.338  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.511  -0.749   0.702  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.498  -0.602  -0.404  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.135   0.440  -1.413  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.235   0.046  -1.987  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.210   0.285  -0.859  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.024   1.669  -0.379  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.873  -0.779   0.175  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.004  -0.527   1.143  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.158  -0.608   0.122  1.00  0.00           C  
HETATM   19  N1  UNL     1       5.387  -0.112   0.606  1.00  0.00           N1+
HETATM   20  C17 UNL     1       6.450  -0.674  -0.227  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.525   1.282   0.806  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.938   1.611   1.220  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.099   1.111   2.645  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.796  -0.354   2.629  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.549  -0.743   1.931  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.633  -0.112  -1.169  1.00  0.00           C  
HETATM   27  O3  UNL     1       4.382   0.845  -1.838  1.00  0.00           O  
HETATM   28  C24 UNL     1       4.852   0.711  -3.133  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.649   1.762  -3.803  1.00  0.00           C  
HETATM   30  O4  UNL     1       4.586  -0.347  -3.753  1.00  0.00           O  
HETATM   31  C26 UNL     1      -1.853  -0.427   0.225  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.753   0.660   1.272  1.00  0.00           C  
HETATM   33  C28 UNL     1      -2.905  -0.064  -0.775  1.00  0.00           C  
HETATM   34  C29 UNL     1      -4.292  -0.495  -0.487  1.00  0.00           C  
HETATM   35  N2  UNL     1      -5.205   0.506  -0.938  1.00  0.00           N  
HETATM   36  C30 UNL     1      -5.291   1.710  -0.219  1.00  0.00           C  
HETATM   37  C31 UNL     1      -5.956   2.786  -1.071  1.00  0.00           C  
HETATM   38  C32 UNL     1      -7.226   2.308  -1.714  1.00  0.00           C  
HETATM   39  C33 UNL     1      -6.822   1.135  -2.615  1.00  0.00           C  
HETATM   40  C34 UNL     1      -6.349   0.058  -1.646  1.00  0.00           C  
HETATM   41  H1  UNL     1      -7.623  -3.738   0.985  1.00  0.00           H  
HETATM   42  H2  UNL     1      -8.751  -2.456   0.526  1.00  0.00           H  
HETATM   43  H3  UNL     1      -8.448  -2.861   2.295  1.00  0.00           H  
HETATM   44  H4  UNL     1      -4.980  -0.188   1.531  1.00  0.00           H  
HETATM   45  H5  UNL     1      -3.300  -1.241   2.564  1.00  0.00           H  
HETATM   46  H6  UNL     1      -3.769  -2.777   1.827  1.00  0.00           H  
HETATM   47  H7  UNL     1      -2.296  -2.490   0.011  1.00  0.00           H  
HETATM   48  H8  UNL     1      -1.278  -1.795   2.799  1.00  0.00           H  
HETATM   49  H9  UNL     1      -1.356  -3.369   1.931  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.404  -2.854   0.503  1.00  0.00           H  
HETATM   51  H11 UNL     1       0.928  -2.320   2.164  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.426  -0.019   1.504  1.00  0.00           H  
HETATM   53  H13 UNL     1      -0.525  -1.587  -0.953  1.00  0.00           H  
HETATM   54  H14 UNL     1      -0.813   0.369  -2.273  1.00  0.00           H  
HETATM   55  H15 UNL     1      -0.156   1.462  -1.045  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.483   0.662  -2.868  1.00  0.00           H  
HETATM   57  H17 UNL     1       1.180  -1.029  -2.188  1.00  0.00           H  
HETATM   58  H18 UNL     1       2.882   2.178   0.042  1.00  0.00           H  
HETATM   59  H19 UNL     1       1.688   2.305  -1.252  1.00  0.00           H  
HETATM   60  H20 UNL     1       1.232   1.704   0.426  1.00  0.00           H  
HETATM   61  H21 UNL     1       2.126  -1.759  -0.327  1.00  0.00           H  
HETATM   62  H22 UNL     1       2.888   0.486   1.530  1.00  0.00           H  
HETATM   63  H23 UNL     1       3.045  -1.329   1.877  1.00  0.00           H  
HETATM   64  H24 UNL     1       4.304  -1.733   0.037  1.00  0.00           H  
HETATM   65  H25 UNL     1       7.268  -1.108   0.345  1.00  0.00           H  
HETATM   66  H26 UNL     1       6.054  -1.499  -0.884  1.00  0.00           H  
HETATM   67  H27 UNL     1       6.868   0.075  -0.925  1.00  0.00           H  
HETATM   68  H28 UNL     1       5.260   1.952  -0.005  1.00  0.00           H  
HETATM   69  H29 UNL     1       4.879   1.569   1.682  1.00  0.00           H  
HETATM   70  H30 UNL     1       7.707   1.121   0.612  1.00  0.00           H  
HETATM   71  H31 UNL     1       7.108   2.706   1.145  1.00  0.00           H  
HETATM   72  H32 UNL     1       8.133   1.246   2.997  1.00  0.00           H  
HETATM   73  H33 UNL     1       6.357   1.673   3.258  1.00  0.00           H  
HETATM   74  H34 UNL     1       7.706  -0.897   2.322  1.00  0.00           H  
HETATM   75  H35 UNL     1       6.649  -0.646   3.713  1.00  0.00           H  
HETATM   76  H36 UNL     1       4.690  -0.323   2.533  1.00  0.00           H  
HETATM   77  H37 UNL     1       5.474  -1.827   1.890  1.00  0.00           H  
HETATM   78  H38 UNL     1       3.514  -0.969  -1.904  1.00  0.00           H  
HETATM   79  H39 UNL     1       4.990   2.249  -4.559  1.00  0.00           H  
HETATM   80  H40 UNL     1       6.076   2.465  -3.078  1.00  0.00           H  
HETATM   81  H41 UNL     1       6.512   1.331  -4.371  1.00  0.00           H  
HETATM   82  H42 UNL     1      -2.740   1.124   1.508  1.00  0.00           H  
HETATM   83  H43 UNL     1      -1.095   1.489   0.950  1.00  0.00           H  
HETATM   84  H44 UNL     1      -1.438   0.223   2.266  1.00  0.00           H  
HETATM   85  H45 UNL     1      -2.549  -0.502  -1.756  1.00  0.00           H  
HETATM   86  H46 UNL     1      -2.812   1.041  -0.951  1.00  0.00           H  
HETATM   87  H47 UNL     1      -4.499  -1.377  -1.180  1.00  0.00           H  
HETATM   88  H48 UNL     1      -4.265   2.118  -0.036  1.00  0.00           H  
HETATM   89  H49 UNL     1      -5.884   1.664   0.718  1.00  0.00           H  
HETATM   90  H50 UNL     1      -5.249   3.230  -1.791  1.00  0.00           H  
HETATM   91  H51 UNL     1      -6.246   3.606  -0.362  1.00  0.00           H  
HETATM   92  H52 UNL     1      -7.897   1.975  -0.893  1.00  0.00           H  
HETATM   93  H53 UNL     1      -7.667   3.134  -2.266  1.00  0.00           H  
HETATM   94  H54 UNL     1      -5.954   1.485  -3.206  1.00  0.00           H  
HETATM   95  H55 UNL     1      -7.672   0.790  -3.211  1.00  0.00           H  
HETATM   96  H56 UNL     1      -7.203  -0.230  -1.001  1.00  0.00           H  
HETATM   97  H57 UNL     1      -6.044  -0.809  -2.282  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   34   44
CONECT    6    7   45   46
CONECT    7    8   31   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   16   52
CONECT   11   12   31   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   16   26
CONECT   15   58   59   60
CONECT   16   17   61
CONECT   17   18   62   63
CONECT   18   19   26   64
CONECT   19   20   21   25
CONECT   20   65   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   76   77
CONECT   26   27   78
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   79   80   81
CONECT   31   32   33
CONECT   32   82   83   84
CONECT   33   34   85   86
CONECT   34   35   87
CONECT   35   36   40
CONECT   36   37   88   89
CONECT   37   38   90   91
CONECT   38   39   92   93
CONECT   39   40   94   95
CONECT   40   96   97
END

HMDB0015432
     RDKit          3D
Vecuronium
 97102  0  0  0  0  0  0  0  0999 V2000
   -7.9925   -2.7338    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962   -1.7575    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0558   -0.7519    2.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990   -1.9258    0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094   -0.9946    0.8658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5171   -1.7121    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.7644    0.8438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1648   -2.2701    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -2.1221    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -0.7493    0.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4976   -0.6022   -0.4036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1353    0.4404   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    0.0457   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.2853   -0.8589 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0240    1.6695   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -0.7790    0.1749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0040   -0.5273    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -0.6085    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3871   -0.1118    0.6062 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.4502   -0.6736   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249    1.2824    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    1.6115    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0987    1.1113    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956   -0.3540    2.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490   -0.7430    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -0.1117   -1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3824    0.8447   -1.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.7106   -3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    1.7615   -3.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -0.3466   -3.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.4267    0.2250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7534    0.6595    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.0641   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.4951   -0.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2052    0.5059   -0.9379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    1.7100   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    2.7857   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2265    2.3076   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224    1.1353   -2.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3489    0.0582   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6231   -3.7378    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7511   -2.4559    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4476   -2.8611    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798   -0.1878    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.2409    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -2.7767    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -2.4900    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783   -1.7951    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -3.3691    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.8543    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -2.3201    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -0.0186    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -1.5872   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    0.3690   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    1.4623   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.6623   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -1.0288   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    2.1776    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.3049   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    1.7041    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -1.7590   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.4858    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -1.3294    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -1.7331    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -1.1077    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536   -1.4988   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    0.0748   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.9518   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    1.5686    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069    1.1208    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    2.7064    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    1.2464    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3566    1.6730    3.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7065   -0.8967    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -0.6462    3.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -0.3227    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -1.8274    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -0.9690   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899    2.2485   -4.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    2.4651   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    1.3308   -4.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    1.1245    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    1.4893    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.2228    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -0.5016   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    1.0412   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -1.3772   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    2.1177   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    1.6635    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492    3.2297   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    3.6063   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8974    1.9754   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6671    3.1339   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542    1.4850   -3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724    0.7898   -3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032   -0.2302   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442   -0.8091   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 11 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 34  5  1  0
 40 35  1  0
 31  7  1  0
 16 10  1  0
 25 19  1  0
 26 14  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  7 47  1  6
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  1
 11 53  1  6
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 17 62  1  0
 17 63  1  0
 18 64  1  6
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  6
 29 79  1  0
 29 80  1  0
 29 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
M  CHG  1  19   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Maleate, vecuronium	HMDB
NC 45	HMDB
Norcuron	HMDB
ORG-NC 45	HMDB
ORGNC45	HMDB
Vecuronium bromide	HMDB
Vecuronium hydrobromide	HMDB
Bromide, vecuronium	HMDB
Citrate, vecuronium	HMDB
ORG NC 45	HMDB
ORG NC45	HMDB
ORG-NC45	HMDB
ORGNC 45	HMDB
Vecuronium bromide, quaternary ion	HMDB
Vecuronium citrate	HMDB
Vecuronium hydrochloride	HMDB
Vecuronium phosphate	HMDB
Hydrobromide, vecuronium	HMDB
Hydrochloride, vecuronium	HMDB
NC-45	HMDB
ORG-NC-45	HMDB
Phosphate, vecuronium	HMDB
Vecuronium maleate	HMDB

Chemical Formula

C₃₄H₅₇N₂O₄

Average Molecular Weight

557.8274

Monoisotopic Molecular Weight

557.431833322

IUPAC Name

1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-methylpiperidin-1-ium

Traditional Name

vecuronium

CAS Registry Number

50700-72-6

SMILES

[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1

InChI Identifier

InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

InChI Key

BGSZAXLLHYERSY-XQIGCQGXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Androstane-skeleton
Dicarboxylic acid or derivatives
Piperidine
Quaternary ammonium salt
Tetraalkylammonium salt
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic salt
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

quaternary ammonium ion (CHEBI:9939 )
acetate ester (CHEBI:9939 )
androstane (CHEBI:9939 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015432)
Extracellular (HMDB: HMDB0015432)

Source

Exogenous

Exogenous (HMDB: HMDB0015432)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.9e-05 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.9e-05 g/L	ALOGPS
logP	2.07	ALOGPS
logP	0.89	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	9.65	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	169.31 m³·mol⁻¹	ChemAxon
Polarizability	66.85 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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-2H]-	261.174	30932474
DeepCCS	[M+Na]+	234.973	30932474
AllCCS	[M+H]+	236.6	32859911
AllCCS	[M+H-H2O]+	235.7	32859911
AllCCS	[M+NH4]+	237.3	32859911
AllCCS	[M+Na]+	237.5	32859911
AllCCS	[M-H]-	214.6	32859911
AllCCS	[M+Na-2H]-	217.0	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.27 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0337 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	221.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1846.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	142.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	252.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	491.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	450.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	886.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1179.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	492.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1691.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	416.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	530.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	446.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	47.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vecuronium	[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1	2757.5	Standard polar	33892256
Vecuronium	[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1	3712.1	Standard non polar	33892256
Vecuronium	[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1	3927.0	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 - Vecuronium GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-0409810000-c6ede98a06a42a5e53f0	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vecuronium LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0000090000-30783b30128b3c20c2ae	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vecuronium LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0000090000-cd687d0e7ce4ae357aff	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vecuronium LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0101090000-89eda364a0ed6638a666	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vecuronium LC-ESI-QTOF , positive-QTOF	splash10-0pb9-1809120000-c2bee4083e6bf7f417b3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vecuronium LC-ESI-QTOF , positive-QTOF	splash10-0zfr-2904000000-2c0dfbec678d7b580771	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vecuronium 10V, Positive-QTOF	splash10-052b-0000690000-c7a9ef7836f46e2e3f5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vecuronium 20V, Positive-QTOF	splash10-0592-0112930000-6cfd7dbe2c4519a1640d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vecuronium 40V, Positive-QTOF	splash10-0r6u-0214900000-1ac0fa6348e88c6aca4a	2017-09-01	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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	Taking drug identified by DrugBank entry DB01339	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01339	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01339

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

36358

KEGG Compound ID

C07553

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vecuronium bromide

METLIN ID

Not Available

PubChem Compound

39765

PDB ID

Not Available

ChEBI ID

9939

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Neuronal acetylcholine receptor subunit alpha-2

General function:: Involved in extracellular ligand-gated ion channel activity
Specific function:: After binding acetylcholine, the AChR responds by an extensive change in conformation that affects all subunits and leads to opening of an ion-conducting channel across the plasma membrane
Gene Name:: CHRNA2
Uniprot ID:: Q15822
Molecular weight:: 59764.8

References

Jonsson Fagerlund M, Dabrowski M, Eriksson LI: Pharmacological characteristics of the inhibition of nondepolarizing neuromuscular blocking agents at human adult muscle nicotinic acetylcholine receptor. Anesthesiology. 2009 Jun;110(6):1244-52. doi: 10.1097/ALN.0b013e31819fade3. [PubMed:19417616 ]
Liu M, Dilger JP: Synergy between pairs of competitive antagonists at adult human muscle acetylcholine receptors. Anesth Analg. 2008 Aug;107(2):525-33. doi: 10.1213/ane.0b013e31817b4469. [PubMed:18633030 ]
Paul M, Fokt RM, Kindler CH, Dipp NC, Yost CS: Characterization of the interactions between volatile anesthetics and neuromuscular blockers at the muscle nicotinic acetylcholine receptor. Anesth Analg. 2002 Aug;95(2):362-7, table of contents. [PubMed:12145052 ]

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Smit JW, Weert B, Schinkel AH, Meijer DK: Heterologous expression of various P-glycoproteins in polarized epithelial cells induces directional transport of small (type 1) and bulky (type 2) cationic drugs. J Pharmacol Exp Ther. 1998 Jul;286(1):321-7. [PubMed:9655875 ]

Enzyme Details

2. Solute carrier family 22 member 1

General function:: Involved in ion transmembrane transporter activity
Specific function:: Translocates a broad array of organic cations with various structures and molecular weights including the model compounds 1-methyl-4-phenylpyridinium (MPP), tetraethylammonium (TEA), N-1-methylnicotinamide (NMN), 4-(4-(dimethylamino)styryl)- N-methylpyridinium (ASP), the endogenous compounds choline, guanidine, histamine, epinephrine, adrenaline, noradrenaline and dopamine, and the drugs quinine, and metformin. The transport of organic cations is inhibited by a broad array of compounds like tetramethylammonium (TMA), cocaine, lidocaine, NMDA receptor antagonists, atropine, prazosin, cimetidine, TEA and NMN, guanidine, cimetidine, choline, procainamide, quinine, tetrabutylammonium, and tetrapentylammonium. Translocates organic cations in an electrogenic and pH-independent manner. Translocates organic cations across the plasma membrane in both directions. Transports the polyamines spermine and spermidine. Transports pramipexole across the basolateral membrane of the proximal tubular epithelial cells. The choline transport is activated by MMTS. Regulated by various intracellular signaling pathways including inhibition by protein kinase A activation, and endogenously activation by the calmodulin complex, the calmodulin- dependent kinase II and LCK tyrosine kinase
Gene Name:: SLC22A1
Uniprot ID:: O15245
Molecular weight:: 61187.4

References

Zhang L, Dresser MJ, Gray AT, Yost SC, Terashita S, Giacomini KM: Cloning and functional expression of a human liver organic cation transporter. Mol Pharmacol. 1997 Jun;51(6):913-21. [PubMed:9187257 ]
Zhang L, Schaner ME, Giacomini KM: Functional characterization of an organic cation transporter (hOCT1) in a transiently transfected human cell line (HeLa). J Pharmacol Exp Ther. 1998 Jul;286(1):354-61. [PubMed:9655880 ]

Showing metabocard for Vecuronium (HMDB0015432)

MOL for HMDB0015432 (Vecuronium)

3D MOL for HMDB0015432 (Vecuronium)

3D SDF for HMDB0015432 (Vecuronium)

3D-SDF for HMDB0015432 (Vecuronium)

PDB for HMDB0015432 (Vecuronium)

3D PDB for HMDB0015432 (Vecuronium)

SMILES for HMDB0015432 (Vecuronium)

INCHI for HMDB0015432 (Vecuronium)

Structure for HMDB0015432 (Vecuronium)

3D Structure for HMDB0015432 (Vecuronium)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

Transporters

References

References