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Showing metabocard for alpha-Bungarotoxin (HMDB0248191)

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enzymes (9) Show 9 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:21:40 UTC
Update Date2021-10-01 19:09:40 UTC
HMDB IDHMDB0248191
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-Bungarotoxin
Descriptionbeta-Bungarotoxin belongs to the class of organic compounds known as brevetoxins and derivatives. These are a group of cyclic polyether compounds produced naturally by a species of dinoflagellate known as Karenia brevis. They contain a Pentaoxapentacycloheptacos- 23-en-7-one derivative (type a brevetoxin) or a pentaoxapentacyclotetracosa- 8,23-dien-7-one derivative (type b brevetoxin). Lysosomes are membrane-enclosed organelles that contain an array of digestive enzymes, including several proteases. beta-Bungarotoxin acts at the presynaptic terminal, where it causes release of acetylcholine and subsequent exhaustion of acetylcholine stores in the nerve terminal by binding to proteins, most commonly actin. It is a neurotoxin and acts at the presynaptic terminal, where it causes release of acetylcholine and subsequent exhaustion of acetylcholine stores in the nerve terminal. beta-Bungarotoxin is an extremely weak basic (essentially neutral) compound (based on its pKa). beta-Bungarotoxin is a potentially toxic compound. beta-Bungarotoxin is a peptide toxin produced by the Many-banded krait (Bungarus multicinctus). Free toxin may be removed by opsonization via the reticuloendothelial system (primarily the liver and kidneys) or it may be degraded through cellular internalization via the lysosomes. It can also block voltage-gated potassium channels. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-bungarotoxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-Bungarotoxin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248191 (alpha-Bungarotoxin)


  Mrv0541 08251414072D          

 64 74  0  0  0  0            999 V2000
    2.5529   -4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7533    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0248191 (alpha-Bungarotoxin)

HMDB0249106
     RDKit          3D
beta-Bungarotoxin
134144  0  0  0  0  0  0  0  0999 V2000
   14.3704   -2.7487    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7545   -2.0054   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4514   -0.8584   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6288   -0.5527   -0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4326   -2.4217   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3466   -1.4594   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4671   -0.1029   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1202    0.5650   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3308    1.9546   -1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    0.1365   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5110    0.7766   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    0.3897    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -0.2152    0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    0.6925    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    0.3022   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    1.0423   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    2.0053   -2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.1052   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    0.4896   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    0.2766   -2.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0725   -0.9385    2.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7682   -1.5553    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856   -1.2628    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495   -2.0210    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -1.2764    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534   -1.9652   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9118   -3.6250    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3522   -2.4899    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0970   -0.1716   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2082   -3.4569   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4829   -2.5474   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3573   -1.2875    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    0.5916   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8693   -0.1923   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7584    0.4549   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4527    2.4257   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422    2.0251    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9280    0.5250    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3110    1.2526    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420    0.7764    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2527    0.1802   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    1.3570    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.6916   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -0.7836   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0248191 (alpha-Bungarotoxin)


  Mrv0541 08251414072D          

 64 74  0  0  0  0            999 V2000
    2.5529   -4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7533    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2422   -4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2945   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3749    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4956   -2.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8115   -2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0510   -2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -4.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3423   -1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9219   -2.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995   -0.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -2.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0903   -0.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0947   -3.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0112   -2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
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 64 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248191

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2OC3CC4OC(=O)C=C(C)C4OC3(C)CC2OC2CCC3(C)OC4(C)CC5OC6CC7OC8(C)C(O)CC(CC(=C)C=O)OC8CC7OC6C=CCC5(C)OC4CC3OC12

> <INCHI_IDENTIFIER>
InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3

> <INCHI_KEY>
LYTCVQQGCSNFJU-UHFFFAOYSA-N

> <FORMULA>
C50H70O14

> <MOLECULAR_WEIGHT>
895.0824

> <EXACT_MASS>
894.476556948

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.73487844268979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl}methyl)prop-2-enal

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.674190557666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.896403465084934

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.836735719274277

> <JCHEM_PKA_STRONGEST_BASIC>
-3.307595236702076

> <JCHEM_POLAR_SURFACE_AREA>
155.89999999999998

> <JCHEM_REFRACTIVITY>
230.1165999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-bungarotoxin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248191 (alpha-Bungarotoxin)

HMDB0249106
     RDKit          3D
beta-Bungarotoxin
134144  0  0  0  0  0  0  0  0999 V2000
   14.3704   -2.7487    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7545   -2.0054   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4514   -0.8584   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6288   -0.5527   -0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4326   -2.4217   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3466   -1.4594   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4671   -0.1029   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1202    0.5650   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3308    1.9546   -1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    0.1365   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2048    1.0462    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292    0.3954   -0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.2209    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    0.7766   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    0.3897    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -0.2152    0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    0.6925    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    0.3022   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    1.0423   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    2.0053   -2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.1052   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    0.4896   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    0.2766   -2.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -0.5259   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    0.0053    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882    0.5170    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435    0.6584    0.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463    0.5782    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8386   -0.7899    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8256   -1.1161   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0235   -1.6889   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7266   -2.0931   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6984   -1.6629    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5987   -2.7937    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1297   -4.2041    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8572   -2.5644    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4086   -1.2114    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6036   -0.9977    1.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5019   -0.1767    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5450   -0.5501    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5725    0.6171    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5088    0.1080   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6965    1.1167   -1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4213    1.1648   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0537    2.6496   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    2.9167   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    3.3221    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611    1.8131   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    2.2673   -0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    1.9039   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    2.4748    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    1.7382    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    0.7400    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    0.5031    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    1.4986    2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   -0.9162    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -1.1150    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -0.9385    2.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873   -0.4534    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682   -1.5553    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856   -1.2628    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495   -2.0210    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -1.2764    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534   -1.9652   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9118   -3.6250    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3522   -2.4899    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0970   -0.1716   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2082   -3.4569   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4829   -2.5474   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3573   -1.2875    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    0.5916   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8693   -0.1923   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7584    0.4549   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4527    2.4257   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422    2.0251    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9280    0.5250    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3110    1.2526    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420    0.7764    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    1.8515   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    0.1802   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    1.3570    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.6916   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -0.7836   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.5444   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    1.7896   -3.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.0374   -2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    3.0389   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051   -0.2961   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    1.2130   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -0.3954   -3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -1.3430   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.1027    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227   -0.8199    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    0.7940    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -0.2998   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8371    1.2488    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594   -0.9595    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -1.5345    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0791   -1.0335   -2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9659   -1.9059   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7784   -1.2615    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0248191 (alpha-Bungarotoxin)

HEADER    PROTEIN                                 25-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-AUG-14         0                                  
HETATM    1  C   UNK     0       4.765  -7.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.673   0.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.052  -8.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.954   0.525   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.516  -5.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.416  -6.382   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.060  -4.582   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.177  -6.631   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.113   0.881   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.766   0.133   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.480  -5.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.593   0.458   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.942  -5.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.809  -5.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.803  -1.434   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.969  -6.366   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.097  -6.581   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.300  -4.015   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.472  -2.618   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.756  -3.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.400  -1.246   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.345  -5.276   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.989  -3.475   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.478  -6.505   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.017  -6.530   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.266  -1.351   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.475  -6.741   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.349  -5.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.344  -1.348   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.503  -4.020   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.697  -2.688   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.092  -2.694   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.012  -2.643   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.760  -3.989   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.827  -4.153   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.274  -4.169   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.637  -6.606   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.262  -3.421   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.471  -2.353   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.906  -1.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.680  -3.939   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.918  -2.369   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.392  -4.886   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.242  -2.502   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.404  -5.634   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.341  -0.888   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.048  -3.834   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.839  -4.901   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.483  -3.101   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.428  -5.285   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.686  -7.826   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.385  -7.952   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      37.886  -4.511   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.141  -3.914   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.804  -1.322   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      26.853  -4.761   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      30.191  -2.314   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      15.572  -3.117   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      35.321  -3.779   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      23.892  -1.760   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.968  -5.310   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.835  -0.514   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      31.910  -6.008   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      20.554  -4.208   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7   49                                                            
CONECT    8   50                                                            
CONECT    9   10   12                                                       
CONECT   10    9   29                                                       
CONECT   11   13   30                                                       
CONECT   12    9   46                                                       
CONECT   13   11   47                                                       
CONECT   14   25   28                                                       
CONECT   15   26   31                                                       
CONECT   16   27   43                                                       
CONECT   17   28   37                                                       
CONECT   18   32   34                                                       
CONECT   19   33   41                                                       
CONECT   20   35   38                                                       
CONECT   21   39   40                                                       
CONECT   22   36   48                                                       
CONECT   23   42   49                                                       
CONECT   24   25   51                                                       
CONECT   25    1   14   24                                                  
CONECT   26    2   15   44                                                  
CONECT   27    3   16   45                                                  
CONECT   28   14   17   54                                                  
CONECT   29   10   32   55                                                  
CONECT   30   11   44   56                                                  
CONECT   31   15   36   57                                                  
CONECT   32   18   29   58                                                  
CONECT   33   19   34   55                                                  
CONECT   34   18   33   61                                                  
CONECT   35   20   45   59                                                  
CONECT   36   22   31   56                                                  
CONECT   37   17   50   52                                                  
CONECT   38   20   48   57                                                  
CONECT   39   21   47   60                                                  
CONECT   40   21   49   62                                                  
CONECT   41   19   50   54                                                  
CONECT   42   23   46   58                                                  
CONECT   43   16   53   59                                                  
CONECT   44   26   30   60                                                  
CONECT   45   27   35   63                                                  
CONECT   46    4   12   42   62                                             
CONECT   47    5   13   39   64                                             
CONECT   48    6   22   38   63                                             
CONECT   49    7   23   40   64                                             
CONECT   50    8   37   41   61                                             
CONECT   51   24                                                            
CONECT   52   37                                                            
CONECT   53   43                                                            
CONECT   54   28   41                                                       
CONECT   55   29   33                                                       
CONECT   56   30   36                                                       
CONECT   57   31   38                                                       
CONECT   58   32   42                                                       
CONECT   59   35   43                                                       
CONECT   60   39   44                                                       
CONECT   61   34   50                                                       
CONECT   62   40   46                                                       
CONECT   63   45   48                                                       
CONECT   64   47   49                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  148    0
END
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3D PDB for HMDB0248191 (alpha-Bungarotoxin)

COMPND    HMDB0248191
HETATM    1  C1  UNL     1      14.034   1.403   0.153  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.827   1.872  -0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.421   1.970  -1.502  1.00  0.00           C  
HETATM    4  O1  UNL     1      11.293   2.415  -1.809  1.00  0.00           O  
HETATM    5  C4  UNL     1      11.930   2.294   0.953  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.672   1.515   1.121  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.924   0.052   1.426  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.568  -0.509   1.832  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.674  -1.819   2.321  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.607  -0.405   0.669  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.568  -1.789   0.033  1.00  0.00           C  
HETATM   12  O3  UNL     1       7.375  -0.046   1.185  1.00  0.00           O  
HETATM   13  C10 UNL     1       6.636   0.770   0.380  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.166   0.760   0.719  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.410  -0.010  -0.367  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.161  -0.234   0.058  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.136  -0.284  -0.823  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.922   0.370  -0.139  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.448  -0.479   1.023  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.583  -0.580   2.058  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.572   0.151   1.620  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.756  -0.455   1.816  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.867  -1.243   3.116  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.790   0.679   1.979  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.091   0.188   2.492  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.052  -0.299   1.437  1.00  0.00           C  
HETATM   27  O6  UNL     1      -5.353   0.686   0.498  1.00  0.00           O  
HETATM   28  C22 UNL     1      -6.662   0.613   0.085  1.00  0.00           C  
HETATM   29  C23 UNL     1      -7.547   1.325   1.052  1.00  0.00           C  
HETATM   30  C24 UNL     1      -9.010   1.048   0.869  1.00  0.00           C  
HETATM   31  C25 UNL     1      -9.643   1.085   2.268  1.00  0.00           C  
HETATM   32  O7  UNL     1      -9.639   2.048   0.144  1.00  0.00           O  
HETATM   33  C26 UNL     1     -10.297   1.608  -0.974  1.00  0.00           C  
HETATM   34  C27 UNL     1     -11.039   2.750  -1.563  1.00  0.00           C  
HETATM   35  C28 UNL     1     -10.277   3.736  -2.388  1.00  0.00           C  
HETATM   36  C29 UNL     1     -12.321   2.965  -1.416  1.00  0.00           C  
HETATM   37  C30 UNL     1     -13.119   2.033  -0.620  1.00  0.00           C  
HETATM   38  O8  UNL     1     -14.367   2.207  -0.455  1.00  0.00           O  
HETATM   39  O9  UNL     1     -12.455   0.954  -0.056  1.00  0.00           O  
HETATM   40  C31 UNL     1     -11.278   0.502  -0.705  1.00  0.00           C  
HETATM   41  C32 UNL     1     -10.684  -0.621   0.090  1.00  0.00           C  
HETATM   42  C33 UNL     1      -9.231  -0.328   0.338  1.00  0.00           C  
HETATM   43  O10 UNL     1      -8.431  -0.644  -0.760  1.00  0.00           O  
HETATM   44  C34 UNL     1      -7.126  -0.785  -0.233  1.00  0.00           C  
HETATM   45  C35 UNL     1      -6.221  -1.425  -1.219  1.00  0.00           C  
HETATM   46  C36 UNL     1      -4.792  -1.409  -0.803  1.00  0.00           C  
HETATM   47  C37 UNL     1      -4.126  -2.640  -1.426  1.00  0.00           C  
HETATM   48  C38 UNL     1      -4.597  -1.521   0.711  1.00  0.00           C  
HETATM   49  O11 UNL     1      -3.356  -1.976   1.057  1.00  0.00           O  
HETATM   50  C39 UNL     1      -2.274  -1.259   0.636  1.00  0.00           C  
HETATM   51  C40 UNL     1      -1.212  -2.088  -0.002  1.00  0.00           C  
HETATM   52  C41 UNL     1       0.179  -1.872   0.540  1.00  0.00           C  
HETATM   53  O12 UNL     1       1.094  -2.401  -0.302  1.00  0.00           O  
HETATM   54  C42 UNL     1       1.675  -1.638  -1.251  1.00  0.00           C  
HETATM   55  C43 UNL     1       0.835  -1.488  -2.528  1.00  0.00           C  
HETATM   56  C44 UNL     1       2.918  -2.401  -1.724  1.00  0.00           C  
HETATM   57  C45 UNL     1       3.700  -1.646  -2.724  1.00  0.00           C  
HETATM   58  C46 UNL     1       4.364  -0.470  -2.744  1.00  0.00           C  
HETATM   59  C47 UNL     1       4.588   0.599  -1.709  1.00  0.00           C  
HETATM   60  O13 UNL     1       5.898   1.044  -1.893  1.00  0.00           O  
HETATM   61  C48 UNL     1       6.797   0.398  -1.057  1.00  0.00           C  
HETATM   62  C49 UNL     1       8.191   0.820  -1.476  1.00  0.00           C  
HETATM   63  C50 UNL     1       9.155   0.532  -0.339  1.00  0.00           C  
HETATM   64  O14 UNL     1       9.703   1.708   0.161  1.00  0.00           O  
HETATM   65  H1  UNL     1      14.695   1.103  -0.641  1.00  0.00           H  
HETATM   66  H2  UNL     1      14.384   1.310   1.176  1.00  0.00           H  
HETATM   67  H3  UNL     1      13.064   1.669  -2.336  1.00  0.00           H  
HETATM   68  H4  UNL     1      12.473   2.249   1.926  1.00  0.00           H  
HETATM   69  H5  UNL     1      11.625   3.373   0.857  1.00  0.00           H  
HETATM   70  H6  UNL     1      10.205   1.911   2.083  1.00  0.00           H  
HETATM   71  H7  UNL     1      11.321  -0.532   0.603  1.00  0.00           H  
HETATM   72  H8  UNL     1      11.598  -0.014   2.307  1.00  0.00           H  
HETATM   73  H9  UNL     1       9.199   0.130   2.675  1.00  0.00           H  
HETATM   74  H10 UNL     1       8.843  -1.963   2.864  1.00  0.00           H  
HETATM   75  H11 UNL     1       8.844  -1.760  -1.044  1.00  0.00           H  
HETATM   76  H12 UNL     1       7.606  -2.312   0.228  1.00  0.00           H  
HETATM   77  H13 UNL     1       9.342  -2.478   0.482  1.00  0.00           H  
HETATM   78  H14 UNL     1       7.043   1.812   0.498  1.00  0.00           H  
HETATM   79  H15 UNL     1       4.804   1.795   0.787  1.00  0.00           H  
HETATM   80  H16 UNL     1       5.024   0.180   1.667  1.00  0.00           H  
HETATM   81  H17 UNL     1       4.945  -1.007  -0.387  1.00  0.00           H  
HETATM   82  H18 UNL     1       2.271   0.325  -1.743  1.00  0.00           H  
HETATM   83  H19 UNL     1       0.082   0.507  -0.818  1.00  0.00           H  
HETATM   84  H20 UNL     1       1.314   1.341   0.252  1.00  0.00           H  
HETATM   85  H21 UNL     1       2.142   0.401   2.062  1.00  0.00           H  
HETATM   86  H22 UNL     1       1.179  -0.675   3.087  1.00  0.00           H  
HETATM   87  H23 UNL     1       2.228  -1.439   1.875  1.00  0.00           H  
HETATM   88  H24 UNL     1      -2.645  -2.044   3.020  1.00  0.00           H  
HETATM   89  H25 UNL     1      -0.947  -1.738   3.413  1.00  0.00           H  
HETATM   90  H26 UNL     1      -2.126  -0.538   3.961  1.00  0.00           H  
HETATM   91  H27 UNL     1      -2.949   1.192   1.017  1.00  0.00           H  
HETATM   92  H28 UNL     1      -2.341   1.366   2.737  1.00  0.00           H  
HETATM   93  H29 UNL     1      -4.611   1.068   2.978  1.00  0.00           H  
HETATM   94  H30 UNL     1      -4.043  -0.582   3.271  1.00  0.00           H  
HETATM   95  H31 UNL     1      -6.020  -0.460   2.001  1.00  0.00           H  
HETATM   96  H32 UNL     1      -6.722   1.186  -0.888  1.00  0.00           H  
HETATM   97  H33 UNL     1      -7.416   2.433   0.876  1.00  0.00           H  
HETATM   98  H34 UNL     1      -7.232   1.175   2.107  1.00  0.00           H  
HETATM   99  H35 UNL     1      -9.505   2.115   2.636  1.00  0.00           H  
HETATM  100  H36 UNL     1     -10.738   0.922   2.202  1.00  0.00           H  
HETATM  101  H37 UNL     1      -9.122   0.397   2.943  1.00  0.00           H  
HETATM  102  H38 UNL     1      -9.599   1.253  -1.767  1.00  0.00           H  
HETATM  103  H39 UNL     1     -10.805   4.717  -2.406  1.00  0.00           H  
HETATM  104  H40 UNL     1      -9.296   3.891  -1.922  1.00  0.00           H  
HETATM  105  H41 UNL     1     -10.236   3.383  -3.424  1.00  0.00           H  
HETATM  106  H42 UNL     1     -12.826   3.822  -1.870  1.00  0.00           H  
HETATM  107  H43 UNL     1     -11.550   0.075  -1.714  1.00  0.00           H  
HETATM  108  H44 UNL     1     -11.186  -0.738   1.069  1.00  0.00           H  
HETATM  109  H45 UNL     1     -10.754  -1.605  -0.418  1.00  0.00           H  
HETATM  110  H46 UNL     1      -8.908  -1.043   1.151  1.00  0.00           H  
HETATM  111  H47 UNL     1      -7.226  -1.433   0.639  1.00  0.00           H  
HETATM  112  H48 UNL     1      -6.306  -0.925  -2.217  1.00  0.00           H  
HETATM  113  H49 UNL     1      -6.602  -2.474  -1.398  1.00  0.00           H  
HETATM  114  H50 UNL     1      -4.338  -0.467  -1.199  1.00  0.00           H  
HETATM  115  H51 UNL     1      -4.865  -3.245  -2.028  1.00  0.00           H  
HETATM  116  H52 UNL     1      -3.744  -3.328  -0.664  1.00  0.00           H  
HETATM  117  H53 UNL     1      -3.374  -2.307  -2.170  1.00  0.00           H  
HETATM  118  H54 UNL     1      -5.315  -2.348   1.005  1.00  0.00           H  
HETATM  119  H55 UNL     1      -2.610  -0.498  -0.121  1.00  0.00           H  
HETATM  120  H56 UNL     1      -1.248  -1.994  -1.111  1.00  0.00           H  
HETATM  121  H57 UNL     1      -1.495  -3.168   0.183  1.00  0.00           H  
HETATM  122  H58 UNL     1       0.227  -2.517   1.475  1.00  0.00           H  
HETATM  123  H59 UNL     1       1.558  -1.262  -3.368  1.00  0.00           H  
HETATM  124  H60 UNL     1       0.155  -0.638  -2.497  1.00  0.00           H  
HETATM  125  H61 UNL     1       0.371  -2.452  -2.818  1.00  0.00           H  
HETATM  126  H62 UNL     1       3.488  -2.824  -0.896  1.00  0.00           H  
HETATM  127  H63 UNL     1       2.484  -3.300  -2.260  1.00  0.00           H  
HETATM  128  H64 UNL     1       3.786  -2.127  -3.708  1.00  0.00           H  
HETATM  129  H65 UNL     1       4.806  -0.296  -3.698  1.00  0.00           H  
HETATM  130  H66 UNL     1       3.943   1.481  -1.896  1.00  0.00           H  
HETATM  131  H67 UNL     1       6.727  -0.678  -1.281  1.00  0.00           H  
HETATM  132  H68 UNL     1       8.160   1.924  -1.601  1.00  0.00           H  
HETATM  133  H69 UNL     1       8.480   0.359  -2.432  1.00  0.00           H  
HETATM  134  H70 UNL     1      10.021   0.005  -0.844  1.00  0.00           H  
CONECT    1    2    2   65   66
CONECT    2    3    5
CONECT    3    4    4   67
CONECT    5    6   68   69
CONECT    6    7   64   70
CONECT    7    8   71   72
CONECT    8    9   10   73
CONECT    9   74
CONECT   10   11   12   63
CONECT   11   75   76   77
CONECT   12   13
CONECT   13   14   61   78
CONECT   14   15   79   80
CONECT   15   16   59   81
CONECT   16   17
CONECT   17   18   54   82
CONECT   18   19   83   84
CONECT   19   20   21   52
CONECT   20   85   86   87
CONECT   21   22
CONECT   22   23   24   50
CONECT   23   88   89   90
CONECT   24   25   91   92
CONECT   25   26   93   94
CONECT   26   27   48   95
CONECT   27   28
CONECT   28   29   44   96
CONECT   29   30   97   98
CONECT   30   31   32   42
CONECT   31   99  100  101
CONECT   32   33
CONECT   33   34   40  102
CONECT   34   35   36   36
CONECT   35  103  104  105
CONECT   36   37  106
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   41  107
CONECT   41   42  108  109
CONECT   42   43  110
CONECT   43   44
CONECT   44   45  111
CONECT   45   46  112  113
CONECT   46   47   48  114
CONECT   47  115  116  117
CONECT   48   49  118
CONECT   49   50
CONECT   50   51  119
CONECT   51   52  120  121
CONECT   52   53  122
CONECT   53   54
CONECT   54   55   56
CONECT   55  123  124  125
CONECT   56   57  126  127
CONECT   57   58   58  128
CONECT   58   59  129
CONECT   59   60  130
CONECT   60   61
CONECT   61   62  131
CONECT   62   63  132  133
CONECT   63   64  134
END
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SMILES for HMDB0248191 (alpha-Bungarotoxin)

CC1CC2OC3CC4OC(=O)C=C(C)C4OC3(C)CC2OC2CCC3(C)OC4(C)CC5OC6CC7OC8(C)C(O)CC(CC(=C)C=O)OC8CC7OC6C=CCC5(C)OC4CC3OC12
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INCHI for HMDB0248191 (alpha-Bungarotoxin)

InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b-BungarotoxinGenerator
Β-bungarotoxinGenerator
Chemical FormulaC50H70O14
Average Molecular Weight895.0824
Monoisotopic Molecular Weight894.476556948
IUPAC Name2-({12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl}methyl)prop-2-enal
Traditional Nameβ-bungarotoxin
CAS Registry NumberNot Available
SMILES
CC1CC2OC3CC4OC(=O)C=C(C)C4OC3(C)CC2OC2CCC3(C)OC4(C)CC5OC6CC7OC8(C)C(O)CC(CC(=C)C=O)OC8CC7OC6C=CCC5(C)OC4CC3OC12
InChI Identifier
InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3
InChI KeyLYTCVQQGCSNFJU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as brevetoxins and derivatives. These are a group of cyclic polyether compounds produced naturally by a species of dinoflagellate known as Karenia brevis. They contain a Pentaoxapentacycloheptacos- 23-en-7-one derivative (type a brevetoxin) or a pentaoxapentacyclotetracosa- 8,23-dien-7-one derivative (type b brevetoxin).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassBrevetoxins and derivatives
Sub ClassNot Available
Direct ParentBrevetoxins and derivatives
Alternative Parents
Substituents
  • Brevetoxin type b fragment
  • Dihydropyranone
  • Oxepane
  • Pyran
  • Oxane
  • Monosaccharide
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Alcohol
  • Aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.41ALOGPS
logP3.67ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.84ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area155.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity230.12 m³·mol⁻¹ChemAxon
Polarizability95.73 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+290.732859911
AllCCS[M+H-H2O]+290.132859911
AllCCS[M+NH4]+291.132859911
AllCCS[M+Na]+291.332859911
AllCCS[M-H]-296.732859911
AllCCS[M+Na-2H]-303.832859911
AllCCS[M+HCOO]-311.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 10V, Positive-QTOFsplash10-002b-1110100090-f52d89327407d8e247bb2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 20V, Positive-QTOFsplash10-0ar0-8104002490-36630de587199c691ab32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 40V, Positive-QTOFsplash10-0006-9100202020-f25110859e5cdabb20332019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 10V, Negative-QTOFsplash10-0005-3010212190-87e3b4cab2d6cb99b2c02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 20V, Negative-QTOFsplash10-057j-1900012010-cdcf7c2b0d39c29b68262019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 40V, Negative-QTOFsplash10-067j-1963110100-b6d674c934a7d62e62bf2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 10V, Positive-QTOFsplash10-0002-0000000090-e0bab015c3ca5a083e872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 20V, Positive-QTOFsplash10-004j-1001020090-76086aa3f00ce962ac002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 40V, Positive-QTOFsplash10-004s-1320301590-fed1c5b05894cd4fe3952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 10V, Negative-QTOFsplash10-0006-0000000090-bcc229441def9680e1892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 20V, Negative-QTOFsplash10-00kf-3100000090-f2d840d4f7a5a7917b9e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Bungarotoxin 40V, Negative-QTOFsplash10-0a4l-9100003160-950c0721b929423a26fc2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBeta-bungarotoxin
METLIN IDNot Available
PubChem Compound2432
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details
1. Neuronal acetylcholine receptor subunit alpha-7
General function:
Involved in acetylcholine receptor 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:
CHRNA7
Uniprot ID:
P36544
Molecular weight:
56450.0
Enzyme Details
2. Basic phospholipase A2 vurtoxin
General function:
Not Available
Specific function:
Snake venom phospholipase A2 that may have a strong anticoagulant activity (PubMed:21185324). Is able to suppress the acetylcholine (ACh)-evoked current mediated by alpha-7-similar nAChRs in L.stagnalis neurons (IC(50)=10.5 uM) and to compete with alpha-bungarotoxin for binding to muscle- and alpha-7 neuronal nAChR types, as well as to AChBPs (PubMed:25522251). In inhibition of alpha-bungarotoxin binding, this toxin is mostly active against T.californica nAChR (IC(50)=0.26 uM), it is moderately active against human alpha-7 nAChR (IC(50)=14 uM), and is not active against L.stagnalis and A.californica AChBP (IC(50)>30 uM) (PubMed:25522251).
Gene Name:
Not Available
Uniprot ID:
F8QN54
Molecular weight:
15636.015
Enzyme Details
3. Acidic phospholipase A2 CM-II
General function:
Not Available
Specific function:
PLA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides (Probable). Is able to suppress the acetylcholine (ACh)-evoked current mediated by alpha-7-similar nAChRs in L.stagnalis neurons (IC(50)=37 nM) and to compete with alpha-bungarotoxin for binding to muscle- and alpha-7 neuronal nAChR types, as well as to AChBPs (PubMed:25522251). In inhibition of alpha-bungarotoxin binding, this toxin is similarly active against T.californica nAChR (IC(50)=1.2 uM), human alpha-7 nAChR (IC(50)=3.2 uM), and L.stagnalis AChBP (IC(50)=1.0 uM), whereas it is not active against A.californica AChBP (IC(50)>100 uM) (PubMed:25522251).
Gene Name:
Not Available
Uniprot ID:
P00596
Molecular weight:
16271.225
Enzyme Details
4. Cytotoxin 1
General function:
Not Available
Specific function:
Monomer: shows cytolytic activity (apoptosis is induced in C2C12 cells, but no cytotoxicity is observed on INS-1E) (PubMed:18381281, PubMed:22807058). In addition, this toxin shows insulinotropic activity that may be mediated by the modulation of potassium channels (Kv) (PubMed:22807058). It induces the increase of intracellular calcium release (PubMed:24552570). It induces insulin secretion from rat INS-1E cells in absence and in presence of glucose, without affecting cell viability and integrity (PubMed:22807058). In presence of glucose, the insulinotropic activity is increased, suggesting a possible synergistic effect with glucose (PubMed:22807058). Its insulinotropic activity does not involve GLP-1R signaling (PubMed:22807058, PubMed:24552570).Heterodimer: has no cytolytic activity, but retains most of the alpha-cobratoxin capacity to compete with alpha-bungarotoxin for binding to Torpedo and alpha-7/CHRNA7 nicotinic acetylcholine receptors (nAChRs) as well as to Lymnea stagnalis acetylcholine-binding protein.
Gene Name:
Not Available
Uniprot ID:
P60305
Molecular weight:
6701.105
Enzyme Details
5. Alpha-conotoxin ImII
General function:
Not Available
Specific function:
Alpha-conotoxins act on postsynaptic membranes, they bind to the nicotinic acetylcholine receptors (nAChR) and thus inhibit them. This toxin blocks neuronal mammalian alpha-7 (human and rat) and alpha-3/beta-2 (human) and muscle alpha-1-beta-1-delta-epsilon (human) nAChRs (PubMed:12384509, PubMed:15609996). Acts voltage-independently (PubMed:12384509). Does not competes with alpha-bungarotoxin for binding to the receptor (PubMed:12384509, PubMed:15609996). Binds to a different site than alpha-conotoxin ImI (PubMed:15609996).
Gene Name:
Not Available
Uniprot ID:
Q8I6R5
Molecular weight:
2096.46
Enzyme Details
6. Alpha-conotoxin ImI
General function:
Not Available
Specific function:
Alpha-conotoxins act on postsynaptic membranes, they bind to the nicotinic acetylcholine receptors (nAChR) and thus inhibit them. This toxin blocks neuronal alpha-3-beta-2/CHRNA3-CHRNB2 (human and rat), alpha-7/CHRNA7 (human and rat), and alpha-3-beta-4/CHRNA3-CHRNB4 (human) nAChRs (PubMed:8206995, PubMed:15609996, PubMed:19131337). Acts voltage-independently (PubMed:15609996). Competes with alpha-bungarotoxin for binding to the receptor (PubMed:12384509, PubMed:15609996). Binds to a different site than alpha-conotoxin ImII (PubMed:15609996). Is highly active against the neuromuscular receptor in frog (PubMed:8206995). Also exhibits inhibition of D.melanogaster alpha-7 nAChRs (PubMed:25466886).
Gene Name:
Not Available
Uniprot ID:
P50983
Molecular weight:
1938.26
Enzyme Details
7. Potassium channel toxin kappa-KTx 5.1
General function:
Not Available
Specific function:
Weak blocker of potassium channels Kv1.1/KCNA1 (IC(50)=9.9 uM) and Kv1.6/KCNA6 (~60% block at 30 uM of toxin) (PubMed:22305749). Acts by binding to the pore and occluding it (PubMed:22305749). Has a voltage-dependent mode of action, which can be explained by a high content of basic residues causing repulsions at higher membrane voltages (PubMed:22305749). Shows a weak interaction with muscle-type nicotinic acetylcholine receptors (nAChR), since it inhibits alpha-bungarotoxin binding to muscle-type nAChR from T.californica (IC(50)=1.4 uM) (PubMed:31276191). This suggests it probably weakly inhibits muscle nAChR (PubMed:31276191).
Gene Name:
Not Available
Uniprot ID:
P0DJ41
Molecular weight:
8379.705
Enzyme Details
8. Potassium channel toxin alpha-KTx 6.13
General function:
Not Available
Specific function:
Antagonist of Kv1/KCNA potassium channels (Ref.1, Ref.2). Shows a weak interaction with muscle-type nicotinic acetylcholine receptors (nAChR), since it inhibits alpha-bungarotoxin binding to both muscle-type nAChR from T.californica (IC(50)=490 nM) (PubMed:31276191). This suggests it probably weakly inhibits nAChR (PubMed:31276191).
Gene Name:
Not Available
Uniprot ID:
P84094
Molecular weight:
3709.325
Enzyme Details
9. Acidic phospholipase A2 Vur-PL2B
General function:
Not Available
Specific function:
Snake venom phospholipase A2 that causes internal bleeding, shows very strong anticoagulant activities and inhibits ADP-induced platelet aggregation (PubMed:21185324). Shows very low cytotoxicity (PubMed:21185324). Is not able (or very weakly) to suppress the acetylcholine (ACh)-evoked current mediated by alpha-7-similar nAChRs in L.stagnalis neurons (IC(50)>30 uM) and to compete with alpha-bungarotoxin for binding to muscle- and alpha-7 neuronal nAChR types, as well as to AChBPs (PubMed:25522251). In inhibition of alpha-bungarotoxin binding, this toxin is similarly active against T.californica nAChR (IC(50)>100 uM), human alpha-7 nAChR (IC(50)=29 uM), and L.stagnalis AChBP (IC(50)>30 uM) (PubMed:25522251).
Gene Name:
Not Available
Uniprot ID:
F8QN53
Molecular weight:
15316.3