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Showing metabocard for Brevetoxin B2 (HMDB0032069)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:34 UTC
Update Date2022-03-07 02:53:14 UTC
HMDB IDHMDB0032069
Secondary Accession Numbers
  • HMDB32069
Metabolite Identification
Common NameBrevetoxin B2
DescriptionBrevetoxin B2, also known as BTXB2, 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). Brevetoxin B2 is a very strong basic compound (based on its pKa). Outside of the human body, brevetoxin B2 has been detected, but not quantified in, mollusks. This could make brevetoxin B2 a potential biomarker for the consumption of these foods.
Structure
Data?1563862214
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032069 (Brevetoxin B2)


  Mrv0541 05061306202D          

 72 82  0  0  0  0            999 V2000
   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
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    8.0960    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1142   -2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2904   -2.7255    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 HMDB0032069 (Brevetoxin B2)

HMDB0032069
     RDKit          3D
Brevetoxin B2
151161  0  0  0  0  0  0  0  0999 V2000
   -8.5367    0.4216   -3.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0155    0.2855   -3.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6226    1.2780   -3.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0527    1.2423   -4.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6641    2.1445   -4.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7220    0.1231   -3.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1586   -0.5268   -2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0780    0.4559   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1795   -0.0499   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0145    0.6908    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8251    0.8509    2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2026    1.0778    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    1.6126    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2614   -0.5637    2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0032069 (Brevetoxin B2)


  Mrv0541 05061306202D          

 72 82  0  0  0  0            999 V2000
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 51 40  1  0  0  0  0
 52  6  1  0  0  0  0
 52 22  1  0  0  0  0
 52 42  1  0  0  0  0
 53  7  1  0  0  0  0
 53 39  1  0  0  0  0
 53 43  1  0  0  0  0
 54 30  1  0  0  0  0
 55 23  1  0  0  0  0
 56 39  1  0  0  0  0
 57 45  2  0  0  0  0
 58 48  2  0  0  0  0
 59 48  1  0  0  0  0
 61 29  1  0  0  0  0
 61 43  1  0  0  0  0
 62 31  1  0  0  0  0
 62 35  1  0  0  0  0
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 63 38  1  0  0  0  0
 64 33  1  0  0  0  0
 64 40  1  0  0  0  0
 65 34  1  0  0  0  0
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 66 37  1  0  0  0  0
 66 45  1  0  0  0  0
 67 41  1  0  0  0  0
 67 46  1  0  0  0  0
 68 36  1  0  0  0  0
 68 53  1  0  0  0  0
 69 42  1  0  0  0  0
 69 49  1  0  0  0  0
 70 47  1  0  0  0  0
 70 51  1  0  0  0  0
 71 50  1  0  0  0  0
 71 52  1  0  0  0  0
 72 24  1  0  0  0  0
 72 25  1  0  0  0  0
 72 60  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032069

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2OC3CC4OC(=O)C=C(C)C4OC3(C)CC2OC2CCC3(C)OC4(C)CC5OC6CC7OC8(C)C(O)CC(CC(CO)CS(=O)CC(N)C(O)=O)OC8CC7OC6\C=C/CC5(C)OC4CC3OC12

> <INCHI_IDENTIFIER>
InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/b9-8-

> <INCHI_KEY>
JQZZSWFXESQFCL-HJWRWDBZSA-N

> <FORMULA>
C53H79NO17S

> <MOLECULAR_WEIGHT>
1034.256

> <EXACT_MASS>
1033.506870797

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
111.39541752910733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(3-hydroxy-2-{[(21Z)-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}propanesulfinyl)propanoic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-1.7187279039600216

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.826878774665097

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7100682787015655

> <JCHEM_PKA_STRONGEST_BASIC>
8.448312894089831

> <JCHEM_POLAR_SURFACE_AREA>
239.4499999999999

> <JCHEM_REFRACTIVITY>
259.5274999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(3-hydroxy-2-{[(21Z)-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}propanesulfinyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032069 (Brevetoxin B2)

HMDB0032069
     RDKit          3D
Brevetoxin B2
151161  0  0  0  0  0  0  0  0999 V2000
   -8.5367    0.4216   -3.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0155    0.2855   -3.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6226    1.2780   -3.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0527    1.2423   -4.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6641    2.1445   -4.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7220    0.1231   -3.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1586   -0.5268   -2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0780    0.4559   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1795   -0.0499   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2352    0.9232    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0145    0.6908    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1943    1.6827    2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7927    1.8866    1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    2.1182    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    0.8509    2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404    1.1446    2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124    0.3454    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    1.2176    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    0.7549    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    1.3741   -0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    1.0778    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    1.6126    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    1.9081   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    1.1769   -2.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    0.2434   -2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -0.4836   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -0.2290   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    0.2837   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194    0.4493   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    0.1485    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    0.1504    0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    0.1416    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993    0.3410    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2209    1.6216    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6631    1.8039   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850    3.0049   -1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6775    1.9255    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8192    0.7765   -0.1573 S   0  0  0  0  0  4  0  0  0  0  0  0
   14.0659   -0.4459    0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7498    0.4672   -1.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8472   -0.5654   -2.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8162   -0.8408   -3.6186 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1642   -0.0756   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3695    0.2227   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1881    0.0555   -2.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -1.1589    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090   -1.2833    2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3961   -2.4260    2.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -1.1846    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956   -2.3432    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713   -1.2055    1.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -0.4037    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -1.2417    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.3792    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -0.9434    0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -0.3744   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -1.1688    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -0.7649    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -1.0777   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -1.4052    1.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.7544    2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -0.2417    3.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834   -1.8412    2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852   -1.4015    3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614   -0.5637    2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5454   -0.7613    2.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5267   -0.7400    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901   -1.3294    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4772   -1.3196   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2761   -2.5318   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0951   -1.5504   -1.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7577   -0.8916   -2.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3285    1.2485   -2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0790    0.7307   -4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1102   -0.5277   -2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0379    2.1450   -4.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7678   -1.4114   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7262    1.4255   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1306    0.6169   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8481   -0.2484    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0450    0.7547    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1903    1.3994    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7200    2.6600    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4697    2.8459    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5337    2.4991   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    2.9717    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2003    1.2413   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538    1.0139    3.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787   -0.1599    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    1.2657   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    2.2828    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.8999    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    2.3001    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    2.2834    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.8081    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    2.5355   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    2.7134   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    1.4187   -3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.0791   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -1.5789   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651    1.3428   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6325   -0.2230   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    1.4775   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.9172    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535    0.9320    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1630   -0.5380    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2822    0.1553    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7066    2.4380    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5440    1.9678   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7208    0.9338   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3158    2.8701   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8519    2.9238    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8732    2.0493    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8189    0.0378   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0630    1.3856   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5747   -1.5033   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8206   -1.0992   -3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3592   -1.7358   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4234    0.9521   -3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921   -0.9657    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5612   -2.0270    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147   -0.4113    2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -2.7307    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -2.5850   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356   -2.1261   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757   -3.2397    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    0.3580    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -1.4363    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -2.1482    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.6462    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -0.6212   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -0.9214    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -2.2631    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785   -1.5956   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -0.1534   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -1.7509   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838    0.8461    3.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -0.5823    3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.6990    4.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -2.3371    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -2.6137    2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -0.8701    4.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9746   -2.3294    3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003   -0.9756    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3701   -1.3791    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4634   -0.7836   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8390   -2.3641    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8897   -2.9560    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3391   -2.2461    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2981   -3.3290   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7462   -1.6172   -3.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
 32 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72  2  1  0
 72  7  1  0
 69  9  1  0
 67 11  1  0
 65 15  1  0
 61 17  1  0
 58 19  1  0
 56 21  1  0
 54 26  1  0
 52 28  1  0
 49 30  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  3 76  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 13 84  1  0
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 14 86  1  0
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 19 92  1  0
 22 93  1  0
 22 94  1  0
 22 95  1  0
 23 96  1  0
 23 97  1  0
 24 98  1  0
 25 99  1  0
 26100  1  0
 28101  1  0
 29102  1  0
 29103  1  0
 30104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 37112  1  0
 37113  1  0
 40114  1  0
 40115  1  0
 41116  1  0
 42117  1  0
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 45119  1  0
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 62139  1  0
 63140  1  0
 63141  1  0
 64142  1  0
 64143  1  0
 65144  1  0
 67145  1  0
 68146  1  0
 68147  1  0
 70148  1  0
 70149  1  0
 70150  1  0
 72151  1  0
M  END
Download

PDB for HMDB0032069 (Brevetoxin B2)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      25.673   0.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.052  -8.221   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.954   0.525   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.516  -5.279   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.416  -6.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.060  -4.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.177  -6.631   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.113   0.881   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.766   0.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.480  -5.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.593   0.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.942  -5.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.803  -1.434   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.969  -6.366   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.809  -5.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.097  -6.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.300  -4.015   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.472  -2.618   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.756  -3.046   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.400  -1.246   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.345  -5.276   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.989  -3.475   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.765  -7.876   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       0.146  -7.800   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.265  -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       4.017  -6.530   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.349  -5.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.646  -9.121   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.343  -1.348   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.504  -4.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.697  -2.688   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.092  -2.694   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.012  -2.643   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.760  -3.989   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.827  -4.153   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.274  -4.169   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.637  -6.606   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.262  -3.421   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.471  -2.353   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.906  -1.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.680  -3.939   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.919  -2.369   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.392  -4.886   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.242  -2.502   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.404  -5.634   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.185  -9.096   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.341  -0.888   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.048  -3.834   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.839  -4.901   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.483  -3.101   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.429  -5.285   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       0.102 -10.468   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0       3.974  -9.197   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.385  -7.952   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      37.886  -4.512   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.977 -10.417   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.934  -7.750   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.434  -9.172   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.141  -3.914   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.804  -1.322   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      26.853  -4.761   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      30.191  -2.314   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      15.572  -3.117   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      35.321  -3.779   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      23.892  -1.760   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      10.968  -5.310   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      18.835  -0.514   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      31.910  -6.008   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      20.554  -4.208   0.000  0.00  0.00           O+0
HETATM   72  S   UNK     0       1.686  -7.826   0.000  0.00  0.00           S+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   49                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8    9   11                                                       
CONECT    9    8   31                                                       
CONECT   10   12   32                                                       
CONECT   11    8   49                                                       
CONECT   12   10   50                                                       
CONECT   13   26   33                                                       
CONECT   14   27   45                                                       
CONECT   15   28   29                                                       
CONECT   16   29   39                                                       
CONECT   17   34   36                                                       
CONECT   18   35   43                                                       
CONECT   19   37   40                                                       
CONECT   20   41   42                                                       
CONECT   21   38   51                                                       
CONECT   22   44   52                                                       
CONECT   23   28   55                                                       
CONECT   24   28   72                                                       
CONECT   25   30   72                                                       
CONECT   26    1   13   46                                                  
CONECT   27    2   14   47                                                  
CONECT   28   15   23   24                                                  
CONECT   29   15   16   61                                                  
CONECT   30   25   48   54                                                  
CONECT   31    9   34   62                                                  
CONECT   32   10   46   63                                                  
CONECT   33   13   38   64                                                  
CONECT   34   17   31   65                                                  
CONECT   35   18   36   62                                                  
CONECT   36   17   35   68                                                  
CONECT   37   19   47   66                                                  
CONECT   38   21   33   63                                                  
CONECT   39   16   53   56                                                  
CONECT   40   19   51   64                                                  
CONECT   41   20   50   67                                                  
CONECT   42   20   52   69                                                  
CONECT   43   18   53   61                                                  
CONECT   44   22   49   65                                                  
CONECT   45   14   57   66                                                  
CONECT   46   26   32   67                                                  
CONECT   47   27   37   70                                                  
CONECT   48   30   58   59                                                  
CONECT   49    3   11   44   69                                             
CONECT   50    4   12   41   71                                             
CONECT   51    5   21   40   70                                             
CONECT   52    6   22   42   71                                             
CONECT   53    7   39   43   68                                             
CONECT   54   30                                                            
CONECT   55   23                                                            
CONECT   56   39                                                            
CONECT   57   45                                                            
CONECT   58   48                                                            
CONECT   59   48                                                            
CONECT   60   72                                                            
CONECT   61   29   43                                                       
CONECT   62   31   35                                                       
CONECT   63   32   38                                                       
CONECT   64   33   40                                                       
CONECT   65   34   44                                                       
CONECT   66   37   45                                                       
CONECT   67   41   46                                                       
CONECT   68   36   53                                                       
CONECT   69   42   49                                                       
CONECT   70   47   51                                                       
CONECT   71   50   52                                                       
CONECT   72   24   25   60                                                  
MASTER        0    0    0    0    0    0    0    0   72    0  164    0
END
Download

3D PDB for HMDB0032069 (Brevetoxin B2)

COMPND    HMDB0032069
HETATM    1  C1  UNL     1      -8.537   0.422  -3.186  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.015   0.285  -3.341  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.623   1.278  -3.953  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.053   1.242  -4.149  1.00  0.00           C  
HETATM    5  O1  UNL     1     -12.664   2.144  -4.718  1.00  0.00           O  
HETATM    6  O2  UNL     1     -12.722   0.123  -3.659  1.00  0.00           O  
HETATM    7  C5  UNL     1     -12.159  -0.527  -2.502  1.00  0.00           C  
HETATM    8  C6  UNL     1     -12.078   0.456  -1.364  1.00  0.00           C  
HETATM    9  C7  UNL     1     -11.179  -0.050  -0.287  1.00  0.00           C  
HETATM   10  O3  UNL     1     -10.235   0.923   0.127  1.00  0.00           O  
HETATM   11  C8  UNL     1     -10.014   0.691   1.469  1.00  0.00           C  
HETATM   12  C9  UNL     1      -9.194   1.683   2.185  1.00  0.00           C  
HETATM   13  C10 UNL     1      -7.793   1.887   1.765  1.00  0.00           C  
HETATM   14  C11 UNL     1      -7.571   2.118   0.313  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.825   0.851   2.357  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.540   1.145   2.083  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.812   0.345   1.266  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.786   1.218   0.559  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.386   0.755   0.765  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.567   1.374  -0.152  1.00  0.00           O  
HETATM   21  C16 UNL     1      -0.203   1.078   0.016  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.176   1.613   1.379  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.524   1.908  -1.007  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.058   1.177  -2.163  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.988   0.243  -2.314  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.901  -0.484  -1.419  1.00  0.00           C  
HETATM   27  O6  UNL     1       4.220  -0.229  -1.522  1.00  0.00           O  
HETATM   28  C22 UNL     1       4.859   0.284  -0.412  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.319   0.449  -0.779  1.00  0.00           C  
HETATM   30  C24 UNL     1       7.227   0.149   0.390  1.00  0.00           C  
HETATM   31  O7  UNL     1       8.564   0.150   0.020  1.00  0.00           O  
HETATM   32  C25 UNL     1       9.342   0.142   1.145  1.00  0.00           C  
HETATM   33  C26 UNL     1      10.799   0.341   0.961  1.00  0.00           C  
HETATM   34  C27 UNL     1      11.221   1.622   0.340  1.00  0.00           C  
HETATM   35  C28 UNL     1      10.663   1.804  -1.023  1.00  0.00           C  
HETATM   36  O8  UNL     1      11.085   3.005  -1.606  1.00  0.00           O  
HETATM   37  C29 UNL     1      12.678   1.925   0.501  1.00  0.00           C  
HETATM   38  S1  UNL     1      13.819   0.777  -0.157  1.00  0.00           S  
HETATM   39  O9  UNL     1      14.066  -0.446   0.686  1.00  0.00           O  
HETATM   40  C30 UNL     1      13.750   0.467  -1.891  1.00  0.00           C  
HETATM   41  C31 UNL     1      14.847  -0.565  -2.206  1.00  0.00           C  
HETATM   42  N1  UNL     1      14.816  -0.841  -3.619  1.00  0.00           N  
HETATM   43  C32 UNL     1      16.164  -0.076  -1.757  1.00  0.00           C  
HETATM   44  O10 UNL     1      16.369   0.223  -0.563  1.00  0.00           O  
HETATM   45  O11 UNL     1      17.188   0.055  -2.672  1.00  0.00           O  
HETATM   46  C33 UNL     1       9.161  -1.159   1.941  1.00  0.00           C  
HETATM   47  C34 UNL     1       7.709  -1.283   2.263  1.00  0.00           C  
HETATM   48  O12 UNL     1       7.396  -2.426   2.973  1.00  0.00           O  
HETATM   49  C35 UNL     1       6.848  -1.185   0.986  1.00  0.00           C  
HETATM   50  C36 UNL     1       7.296  -2.343   0.124  1.00  0.00           C  
HETATM   51  O13 UNL     1       5.571  -1.205   1.384  1.00  0.00           O  
HETATM   52  C37 UNL     1       4.629  -0.404   0.871  1.00  0.00           C  
HETATM   53  C38 UNL     1       3.335  -1.242   0.827  1.00  0.00           C  
HETATM   54  C39 UNL     1       2.355  -0.379   0.014  1.00  0.00           C  
HETATM   55  O14 UNL     1       1.168  -0.943   0.037  1.00  0.00           O  
HETATM   56  C40 UNL     1      -0.007  -0.374  -0.152  1.00  0.00           C  
HETATM   57  C41 UNL     1      -0.963  -1.169   0.755  1.00  0.00           C  
HETATM   58  C42 UNL     1      -2.406  -0.765   0.538  1.00  0.00           C  
HETATM   59  C43 UNL     1      -2.802  -1.078  -0.888  1.00  0.00           C  
HETATM   60  O15 UNL     1      -3.141  -1.405   1.471  1.00  0.00           O  
HETATM   61  C44 UNL     1      -4.171  -0.754   2.078  1.00  0.00           C  
HETATM   62  C45 UNL     1      -3.669  -0.242   3.421  1.00  0.00           C  
HETATM   63  C46 UNL     1      -5.183  -1.841   2.366  1.00  0.00           C  
HETATM   64  C47 UNL     1      -6.385  -1.401   3.090  1.00  0.00           C  
HETATM   65  C48 UNL     1      -7.261  -0.564   2.139  1.00  0.00           C  
HETATM   66  O16 UNL     1      -8.545  -0.761   2.532  1.00  0.00           O  
HETATM   67  C49 UNL     1      -9.527  -0.740   1.597  1.00  0.00           C  
HETATM   68  C50 UNL     1      -9.190  -1.329   0.268  1.00  0.00           C  
HETATM   69  C51 UNL     1     -10.477  -1.320  -0.582  1.00  0.00           C  
HETATM   70  C52 UNL     1     -11.276  -2.532  -0.100  1.00  0.00           C  
HETATM   71  O17 UNL     1     -10.095  -1.550  -1.858  1.00  0.00           O  
HETATM   72  C53 UNL     1     -10.758  -0.892  -2.869  1.00  0.00           C  
HETATM   73  H1  UNL     1      -8.328   1.248  -2.447  1.00  0.00           H  
HETATM   74  H2  UNL     1      -8.079   0.731  -4.148  1.00  0.00           H  
HETATM   75  H3  UNL     1      -8.110  -0.528  -2.855  1.00  0.00           H  
HETATM   76  H4  UNL     1     -10.038   2.145  -4.320  1.00  0.00           H  
HETATM   77  H5  UNL     1     -12.768  -1.411  -2.267  1.00  0.00           H  
HETATM   78  H6  UNL     1     -11.726   1.425  -1.764  1.00  0.00           H  
HETATM   79  H7  UNL     1     -13.131   0.617  -1.024  1.00  0.00           H  
HETATM   80  H8  UNL     1     -11.848  -0.248   0.606  1.00  0.00           H  
HETATM   81  H9  UNL     1     -11.045   0.755   1.938  1.00  0.00           H  
HETATM   82  H10 UNL     1      -9.190   1.399   3.267  1.00  0.00           H  
HETATM   83  H11 UNL     1      -9.720   2.660   2.147  1.00  0.00           H  
HETATM   84  H12 UNL     1      -7.470   2.846   2.284  1.00  0.00           H  
HETATM   85  H13 UNL     1      -8.534   2.499  -0.125  1.00  0.00           H  
HETATM   86  H14 UNL     1      -6.851   2.972   0.143  1.00  0.00           H  
HETATM   87  H15 UNL     1      -7.200   1.241  -0.225  1.00  0.00           H  
HETATM   88  H16 UNL     1      -6.954   1.014   3.476  1.00  0.00           H  
HETATM   89  H17 UNL     1      -5.379  -0.160   0.457  1.00  0.00           H  
HETATM   90  H18 UNL     1      -3.959   1.266  -0.544  1.00  0.00           H  
HETATM   91  H19 UNL     1      -3.842   2.283   0.900  1.00  0.00           H  
HETATM   92  H20 UNL     1      -2.109   0.900   1.805  1.00  0.00           H  
HETATM   93  H21 UNL     1       1.073   2.300   1.318  1.00  0.00           H  
HETATM   94  H22 UNL     1      -0.609   2.283   1.807  1.00  0.00           H  
HETATM   95  H23 UNL     1       0.332   0.808   2.127  1.00  0.00           H  
HETATM   96  H24 UNL     1       1.345   2.536  -0.544  1.00  0.00           H  
HETATM   97  H25 UNL     1      -0.144   2.713  -1.447  1.00  0.00           H  
HETATM   98  H26 UNL     1       0.626   1.419  -3.145  1.00  0.00           H  
HETATM   99  H27 UNL     1       2.126  -0.079  -3.347  1.00  0.00           H  
HETATM  100  H28 UNL     1       2.756  -1.579  -1.669  1.00  0.00           H  
HETATM  101  H29 UNL     1       4.465   1.343  -0.323  1.00  0.00           H  
HETATM  102  H30 UNL     1       6.633  -0.223  -1.610  1.00  0.00           H  
HETATM  103  H31 UNL     1       6.567   1.478  -1.115  1.00  0.00           H  
HETATM  104  H32 UNL     1       7.095   0.917   1.173  1.00  0.00           H  
HETATM  105  H33 UNL     1       8.953   0.932   1.834  1.00  0.00           H  
HETATM  106  H34 UNL     1      11.163  -0.538   0.341  1.00  0.00           H  
HETATM  107  H35 UNL     1      11.282   0.155   1.955  1.00  0.00           H  
HETATM  108  H36 UNL     1      10.707   2.438   0.974  1.00  0.00           H  
HETATM  109  H37 UNL     1       9.544   1.968  -0.891  1.00  0.00           H  
HETATM  110  H38 UNL     1      10.721   0.934  -1.694  1.00  0.00           H  
HETATM  111  H39 UNL     1      11.316   2.870  -2.542  1.00  0.00           H  
HETATM  112  H40 UNL     1      12.852   2.924   0.030  1.00  0.00           H  
HETATM  113  H41 UNL     1      12.873   2.049   1.585  1.00  0.00           H  
HETATM  114  H42 UNL     1      12.819   0.038  -2.271  1.00  0.00           H  
HETATM  115  H43 UNL     1      14.063   1.386  -2.443  1.00  0.00           H  
HETATM  116  H44 UNL     1      14.575  -1.503  -1.668  1.00  0.00           H  
HETATM  117  H45 UNL     1      13.821  -1.099  -3.867  1.00  0.00           H  
HETATM  118  H46 UNL     1      15.359  -1.736  -3.760  1.00  0.00           H  
HETATM  119  H47 UNL     1      17.423   0.952  -3.082  1.00  0.00           H  
HETATM  120  H48 UNL     1       9.692  -0.966   2.912  1.00  0.00           H  
HETATM  121  H49 UNL     1       9.561  -2.027   1.415  1.00  0.00           H  
HETATM  122  H50 UNL     1       7.415  -0.411   2.883  1.00  0.00           H  
HETATM  123  H51 UNL     1       6.490  -2.731   2.650  1.00  0.00           H  
HETATM  124  H52 UNL     1       6.617  -2.585  -0.689  1.00  0.00           H  
HETATM  125  H53 UNL     1       8.336  -2.126  -0.211  1.00  0.00           H  
HETATM  126  H54 UNL     1       7.376  -3.240   0.777  1.00  0.00           H  
HETATM  127  H55 UNL     1       4.387   0.358   1.679  1.00  0.00           H  
HETATM  128  H56 UNL     1       2.959  -1.436   1.831  1.00  0.00           H  
HETATM  129  H57 UNL     1       3.530  -2.148   0.221  1.00  0.00           H  
HETATM  130  H58 UNL     1       2.501   0.646   0.326  1.00  0.00           H  
HETATM  131  H59 UNL     1      -0.374  -0.621  -1.196  1.00  0.00           H  
HETATM  132  H60 UNL     1      -0.696  -0.921   1.793  1.00  0.00           H  
HETATM  133  H61 UNL     1      -0.830  -2.263   0.550  1.00  0.00           H  
HETATM  134  H62 UNL     1      -3.778  -1.596  -0.959  1.00  0.00           H  
HETATM  135  H63 UNL     1      -2.844  -0.153  -1.521  1.00  0.00           H  
HETATM  136  H64 UNL     1      -2.067  -1.751  -1.391  1.00  0.00           H  
HETATM  137  H65 UNL     1      -3.784   0.846   3.528  1.00  0.00           H  
HETATM  138  H66 UNL     1      -2.610  -0.582   3.619  1.00  0.00           H  
HETATM  139  H67 UNL     1      -4.242  -0.699   4.277  1.00  0.00           H  
HETATM  140  H68 UNL     1      -5.471  -2.337   1.433  1.00  0.00           H  
HETATM  141  H69 UNL     1      -4.646  -2.614   2.979  1.00  0.00           H  
HETATM  142  H70 UNL     1      -6.252  -0.870   4.027  1.00  0.00           H  
HETATM  143  H71 UNL     1      -6.975  -2.329   3.341  1.00  0.00           H  
HETATM  144  H72 UNL     1      -7.100  -0.976   1.157  1.00  0.00           H  
HETATM  145  H73 UNL     1     -10.370  -1.379   2.005  1.00  0.00           H  
HETATM  146  H74 UNL     1      -8.463  -0.784  -0.333  1.00  0.00           H  
HETATM  147  H75 UNL     1      -8.839  -2.364   0.424  1.00  0.00           H  
HETATM  148  H76 UNL     1     -10.890  -2.956   0.826  1.00  0.00           H  
HETATM  149  H77 UNL     1     -12.339  -2.246   0.102  1.00  0.00           H  
HETATM  150  H78 UNL     1     -11.298  -3.329  -0.868  1.00  0.00           H  
HETATM  151  H79 UNL     1     -10.746  -1.617  -3.746  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3    3   72
CONECT    3    4   76
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   72   77
CONECT    8    9   78   79
CONECT    9   10   69   80
CONECT   10   11
CONECT   11   12   67   81
CONECT   12   13   82   83
CONECT   13   14   15   84
CONECT   14   85   86   87
CONECT   15   16   65   88
CONECT   16   17
CONECT   17   18   61   89
CONECT   18   19   90   91
CONECT   19   20   58   92
CONECT   20   21
CONECT   21   22   23   56
CONECT   22   93   94   95
CONECT   23   24   96   97
CONECT   24   25   25   98
CONECT   25   26   99
CONECT   26   27   54  100
CONECT   27   28
CONECT   28   29   52  101
CONECT   29   30  102  103
CONECT   30   31   49  104
CONECT   31   32
CONECT   32   33   46  105
CONECT   33   34  106  107
CONECT   34   35   37  108
CONECT   35   36  109  110
CONECT   36  111
CONECT   37   38  112  113
CONECT   38   39   39   40
CONECT   40   41  114  115
CONECT   41   42   43  116
CONECT   42  117  118
CONECT   43   44   44   45
CONECT   45  119
CONECT   46   47  120  121
CONECT   47   48   49  122
CONECT   48  123
CONECT   49   50   51
CONECT   50  124  125  126
CONECT   51   52
CONECT   52   53  127
CONECT   53   54  128  129
CONECT   54   55  130
CONECT   55   56
CONECT   56   57  131
CONECT   57   58  132  133
CONECT   58   59   60
CONECT   59  134  135  136
CONECT   60   61
CONECT   61   62   63
CONECT   62  137  138  139
CONECT   63   64  140  141
CONECT   64   65  142  143
CONECT   65   66  144
CONECT   66   67
CONECT   67   68  145
CONECT   68   69  146  147
CONECT   69   70   71
CONECT   70  148  149  150
CONECT   71   72
CONECT   72  151
END
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SMILES for HMDB0032069 (Brevetoxin B2)

CC1CC2OC3CC4OC(=O)C=C(C)C4OC3(C)CC2OC2CCC3(C)OC4(C)CC5OC6CC7OC8(C)C(O)CC(CC(CO)CS(=O)CC(N)C(O)=O)OC8CC7OC6\C=C/CC5(C)OC4CC3OC12
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INCHI for HMDB0032069 (Brevetoxin B2)

InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/b9-8-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
BTXB2HMDB
2-Amino-3-(3-hydroxy-2-{[(21Z)-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}propanesulfinyl)propanoateGenerator
2-Amino-3-(3-hydroxy-2-{[(21Z)-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}propanesulphinyl)propanoateGenerator
2-Amino-3-(3-hydroxy-2-{[(21Z)-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}propanesulphinyl)propanoic acidGenerator
Chemical FormulaC53H79NO17S
Average Molecular Weight1034.256
Monoisotopic Molecular Weight1033.506870797
IUPAC Name2-amino-3-(3-hydroxy-2-{[(21Z)-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}propanesulfinyl)propanoic acid
Traditional Name2-amino-3-(3-hydroxy-2-{[(21Z)-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}propanesulfinyl)propanoic acid
CAS Registry Number173691-95-7
SMILES
CC1CC2OC3CC4OC(=O)C=C(C)C4OC3(C)CC2OC2CCC3(C)OC4(C)CC5OC6CC7OC8(C)C(O)CC(CC(CO)CS(=O)CC(N)C(O)=O)OC8CC7OC6\C=C/CC5(C)OC4CC3OC12
InChI Identifier
InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/b9-8-
InChI KeyJQZZSWFXESQFCL-HJWRWDBZSA-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
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Oxepane
  • Dihydropyranone
  • Oxane
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Pyran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Sulfoxide
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Sulfinyl compound
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Primary aliphatic amine
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Indirect biological role
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
Water Solubility0.3 g/LALOGPS
logP0.41ALOGPS
logP-1.7ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)1.71ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area239.45 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity259.53 m³·mol⁻¹ChemAxon
Polarizability111.4 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+309.532859911
AllCCS[M+H-H2O]+309.232859911
AllCCS[M+NH4]+309.832859911
AllCCS[M+Na]+309.932859911
AllCCS[M-H]-284.132859911
AllCCS[M+Na-2H]-290.932859911
AllCCS[M+HCOO]-298.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 10V, Positive-QTOFsplash10-014i-7010000009-41f090c8cab7979534f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 20V, Positive-QTOFsplash10-00rb-4021100079-8ee9433628180bfc3df82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 40V, Positive-QTOFsplash10-00kf-9200111154-0ebb411a1a32a53ab6422017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 10V, Negative-QTOFsplash10-0019-9830221014-f6276504e8c297c6a6972017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 20V, Negative-QTOFsplash10-000i-5925014001-b63d5709eecb87a3613d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 40V, Negative-QTOFsplash10-05tr-0794301100-25010939308bcc5f9b122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 10V, Negative-QTOFsplash10-001i-9000000014-42e8d11dbe9414c6d06e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 20V, Negative-QTOFsplash10-00rl-9100000002-b0aea08c9be8ed4942ab2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 40V, Negative-QTOFsplash10-0007-9300000005-2b1bbb708307890992fb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 10V, Positive-QTOFsplash10-000t-9000000082-75faaa1a655b4e3ccdf62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 20V, Positive-QTOFsplash10-00l2-9100000034-119cd3564597f8727d8f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brevetoxin B2 40V, Positive-QTOFsplash10-0006-9400000043-6dde701eaed74f7745572021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008778
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751250
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .