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Showing metabocard for 45,46,47-Trinoryessotoxin (HMDB0029951)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:45 UTC
Update Date2022-03-07 02:52:22 UTC
HMDB IDHMDB0029951
Secondary Accession Numbers
  • HMDB29951
Metabolite Identification
Common Name45,46,47-Trinoryessotoxin
Description45,46,47-Trinoryessotoxin belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure. 45,46,47-Trinoryessotoxin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 45,46,47-trinoryessotoxin has been detected, but not quantified in, mollusks. This could make 45,46,47-trinoryessotoxin a potential biomarker for the consumption of these foods.
Structure
Data?1563861915
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029951 (45,46,47-Trinoryessotoxin)


  Mrv0541 05061304562D          

 75 85  0  0  0  0            999 V2000
   -1.9064    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    6.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    8.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0367    7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135    1.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    4.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    9.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    8.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0894    7.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2993    8.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8713    4.7474    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 HMDB0029951 (45,46,47-Trinoryessotoxin)

HMDB0029951
     RDKit          3D
45,46,47-Trinoryessotoxin
153163  0  0  0  0  0  0  0  0999 V2000
   -9.9654    5.0212   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0154    3.8344   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8776    2.7617   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8567    1.5918   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6978    0.4181   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9502    0.9792   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8996   -0.3080   -1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0199   -0.4461    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6912   -0.6882    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3335   -0.0318   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    0.9232   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    0.3311   -0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8521   -0.3301   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0029951 (45,46,47-Trinoryessotoxin)


  Mrv0541 05061304562D          

 75 85  0  0  0  0            999 V2000
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 39 22  1  0  0  0  0
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 44 26  1  0  0  0  0
 44 38  1  0  0  0  0
 45 39  1  0  0  0  0
 46 45  1  0  0  0  0
 47 27  1  0  0  0  0
 48  4  1  0  0  0  0
 48 13  1  0  0  0  0
 48 47  1  0  0  0  0
 49  5  1  0  0  0  0
 49 16  1  0  0  0  0
 49 42  1  0  0  0  0
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 50 14  1  0  0  0  0
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 53 46  1  0  0  0  0
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 75 58  1  0  0  0  0
 75 59  2  0  0  0  0
 75 60  2  0  0  0  0
 75 72  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029951

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C=C

> <INCHI_IDENTIFIER>
InChI=1S/C52H78O21S2/c1-9-10-13-48(4,54)47-27(3)18-36-35(68-47)24-43-52(8,71-36)46(53)45-39(67-43)22-38-44(69-45)26(2)11-14-50(6)41(66-38)25-40-51(7,73-50)15-12-28-29(65-40)19-31-30(62-28)20-32-33(63-31)21-37-34(64-32)23-42(72-75(58,59)60)49(5,70-37)16-17-61-74(55,56)57/h9-10,13,26,28-47,53-54H,1,3,11-12,14-25H2,2,4-8H3,(H,55,56,57)(H,58,59,60)/b13-10+

> <INCHI_KEY>
LYPGDVMEINTKTH-JLHYYAGUSA-N

> <FORMULA>
C52H78O21S2

> <MOLECULAR_WEIGHT>
1103.293

> <EXACT_MASS>
1102.447700938

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
116.69753475168127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{34-hydroxy-40-[(3E)-2-hydroxyhexa-3,5-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-1.266901925618053

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.6435830994144567

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2791826549666254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4134974687466757

> <JCHEM_POLAR_SURFACE_AREA>
269.1899999999999

> <JCHEM_REFRACTIVITY>
262.0664999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{34-hydroxy-40-[(3E)-2-hydroxyhexa-3,5-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029951 (45,46,47-Trinoryessotoxin)

HMDB0029951
     RDKit          3D
45,46,47-Trinoryessotoxin
153163  0  0  0  0  0  0  0  0999 V2000
   -9.9654    5.0212   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0154    3.8344   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8776    2.7617   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8567    1.5918   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6978    0.4181   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9502    0.9792   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8996   -0.3080   -1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0199   -0.4461    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6912   -0.6882    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3573   -1.7809   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9638   -1.6545   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1771   -2.8633   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159   -2.7568   -1.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -1.7515   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -2.1414   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -1.0377    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.0405   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    0.7101   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.0318   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    0.9232   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    0.3311   -0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    0.7751   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521   -0.3301   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -0.2556   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -1.2427   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197   -1.1111    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   -1.4041   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9748   -0.4834   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366   -1.1668   -0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2113   -0.2706   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1783    0.2139   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4102   -1.0714   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8220   -2.1897   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461   -1.5267   -2.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7309   -2.2498   -2.4222 S   0  0  0  0  0  6  0  0  0  0  0  0
   15.1849   -3.0894   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8185   -2.8588   -3.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8484   -0.8992   -2.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1668    0.9229    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3464    0.8324    1.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5880    2.2033    2.2399 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.8219    3.3761    1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1991    1.9670    3.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2152    2.5936    2.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0664    0.9021    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8642    0.1480    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7218    0.9634    1.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6645    0.1233    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    0.9480    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    1.0943   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136    2.1378   -1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.9765   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    3.2521   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    3.2105   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    2.3005   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    2.4541    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    2.8094   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    2.0260   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    2.7819   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    2.0506    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    1.0593    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -0.1784    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402   -0.2660    3.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -0.4646    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899   -1.5202    1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222   -1.4880    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007   -2.4262    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681   -3.2069    2.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3079   -3.3016    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -4.6954    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6242   -3.4846    0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5546   -3.1147   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8808   -2.9554    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6764   -1.8171    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7823   -2.1017   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3191    5.8196   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5701    5.2432    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3938    3.6605   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5739    2.8906    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1432    1.4514   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8376    0.3791   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2489    1.9236   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6938    1.3493    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5565    0.1437   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1820    0.0061    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0661   -1.7944   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9970   -1.5731   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258   -0.7084   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5501   -3.6918   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -0.8256   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -2.1733   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -3.0777    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -1.5334    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.0068   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -0.5125    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -0.8551   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.9963   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    1.1541   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615   -0.4635   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -1.2993   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408   -0.4370   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -1.9669    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -2.4467   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5910   -1.4007   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9686    0.3214   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5835   -0.4908   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    0.3358   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6991    1.2415   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3433   -1.3718    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2763   -0.2772   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5067   -2.8696   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8603   -2.7862   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6916   -0.5392   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1812    1.9038    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7234    1.7716    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7731    1.9634    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4243    0.4930    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442   -0.6873    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -0.0318    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    0.2497    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117    1.9079    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015    1.2985   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    1.8559    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    3.6825   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.9911   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    2.8428   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    4.2390   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    1.4793    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    3.2791    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    2.7643    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    2.2633   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597    3.7729   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    2.8281   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189    2.1156    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    3.0802    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.5597    3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    0.7978    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -1.0731    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988    0.8006    3.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -0.7950    3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -0.7259    4.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212    0.3317    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751   -0.4184    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3965   -1.8050    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859   -3.4594    3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136   -5.4714    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474   -4.9454    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7458   -4.6271   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6686   -3.8961   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3996   -3.8925    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6682   -2.6661    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0860   -3.1770   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4421   -1.4517   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 73150  1  0
 73151  1  0
 75152  1  0
 75153  1  0
M  END
Download

PDB for HMDB0029951 (45,46,47-Trinoryessotoxin)

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      -3.559  18.052   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.673   3.380   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.195  12.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.099  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.069  13.949   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.092   3.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.424   3.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.631   7.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.031  17.853   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.441  16.431   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.229   3.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.099   4.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.086  16.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.756   3.418   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.656   4.198   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.300  14.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.825  15.282   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.923  10.742   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.426   8.862   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.346   7.750   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.886  11.789   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.149   8.323   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.806  10.677   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.913  11.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.710   7.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.006   4.151   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.332  12.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.579   6.199   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.734   7.486   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.809   7.662   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.964   8.950   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.039   9.126   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.194  10.413   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.269  10.589   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.386  11.765   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.450  10.543   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.424  11.877   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.740   6.901   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.622   8.522   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.133   6.518   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.489   6.167   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.499  12.053   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.504  10.144   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.803   5.678   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.686   7.299   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.159   7.499   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.268  13.387   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.677  14.809   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.654  13.340   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.692   4.641   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.336   4.991   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.568   8.921   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.222   6.276   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.745  14.218   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      21.522  17.667   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      23.440  18.699   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      22.554  15.749   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      28.594  10.008   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      31.169  11.698   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      30.726   9.566   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      24.472  16.781   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      20.116   6.287   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      20.656  10.325   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      24.576   9.214   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.200   7.628   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      11.266   7.103   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       7.031   9.944   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.795  13.187   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       7.276   5.877   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      25.116  13.252   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       3.041   9.120   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      29.036  12.141   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.115   4.053   0.000  0.00  0.00           O+0
HETATM   74  S   UNK     0      22.997  17.224   0.000  0.00  0.00           S+0
HETATM   75  S   UNK     0      29.881  10.853   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   48                                                            
CONECT    5   49                                                            
CONECT    6   50                                                            
CONECT    7   51                                                            
CONECT    8   52                                                            
CONECT    9    1   10                                                       
CONECT   10    9   13                                                       
CONECT   11   14   26                                                       
CONECT   12   15   28                                                       
CONECT   13   10   48                                                       
CONECT   14   11   50                                                       
CONECT   15   12   51                                                       
CONECT   16   17   49                                                       
CONECT   17   16   61                                                       
CONECT   18   27   36                                                       
CONECT   19   29   31                                                       
CONECT   20   30   32                                                       
CONECT   21   33   37                                                       
CONECT   22   38   39                                                       
CONECT   23   34   42                                                       
CONECT   24   35   43                                                       
CONECT   25   40   41                                                       
CONECT   26    2   11   44                                                  
CONECT   27    3   18   47                                                  
CONECT   28   12   29   62                                                  
CONECT   29   19   28   65                                                  
CONECT   30   20   31   62                                                  
CONECT   31   19   30   63                                                  
CONECT   32   20   33   64                                                  
CONECT   33   21   32   63                                                  
CONECT   34   23   37   64                                                  
CONECT   35   24   36   68                                                  
CONECT   36   18   35   71                                                  
CONECT   37   21   34   70                                                  
CONECT   38   22   44   66                                                  
CONECT   39   22   45   67                                                  
CONECT   40   25   51   65                                                  
CONECT   41   25   50   66                                                  
CONECT   42   23   49   72                                                  
CONECT   43   24   52   67                                                  
CONECT   44   26   38   69                                                  
CONECT   45   39   46   69                                                  
CONECT   46   45   52   53                                                  
CONECT   47   27   48   68                                                  
CONECT   48    4   13   47   54                                             
CONECT   49    5   16   42   70                                             
CONECT   50    6   14   41   73                                             
CONECT   51    7   15   40   73                                             
CONECT   52    8   43   46   71                                             
CONECT   53   46                                                            
CONECT   54   48                                                            
CONECT   55   74                                                            
CONECT   56   74                                                            
CONECT   57   74                                                            
CONECT   58   75                                                            
CONECT   59   75                                                            
CONECT   60   75                                                            
CONECT   61   17   74                                                       
CONECT   62   28   30                                                       
CONECT   63   31   33                                                       
CONECT   64   32   34                                                       
CONECT   65   29   40                                                       
CONECT   66   38   41                                                       
CONECT   67   39   43                                                       
CONECT   68   35   47                                                       
CONECT   69   44   45                                                       
CONECT   70   37   49                                                       
CONECT   71   36   52                                                       
CONECT   72   42   75                                                       
CONECT   73   50   51                                                       
CONECT   74   55   56   57   61                                             
CONECT   75   58   59   60   72                                             
MASTER        0    0    0    0    0    0    0    0   75    0  170    0
END
Download

3D PDB for HMDB0029951 (45,46,47-Trinoryessotoxin)

COMPND    HMDB0029951
HETATM    1  C1  UNL     1      -9.965   5.021  -0.544  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.015   3.834  -1.110  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.878   2.762  -0.622  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.857   1.592  -1.183  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.698   0.418  -0.776  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.950   0.979  -0.230  1.00  0.00           C  
HETATM    7  O1  UNL     1     -11.900  -0.308  -1.945  1.00  0.00           O  
HETATM    8  C7  UNL     1     -11.020  -0.446   0.267  1.00  0.00           C  
HETATM    9  O2  UNL     1      -9.691  -0.688   0.051  1.00  0.00           O  
HETATM   10  C8  UNL     1      -9.357  -1.781  -0.682  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.964  -1.655  -1.285  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.177  -2.863  -0.948  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.816  -2.757  -1.194  1.00  0.00           O  
HETATM   14  C11 UNL     1      -5.182  -1.752  -0.511  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.693  -2.141  -0.531  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.859  -1.038   0.118  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.737  -0.041  -0.787  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.608   0.710  -0.768  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.333  -0.032  -0.511  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.782   0.923  -0.844  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.965   0.331  -0.495  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.946   0.775  -1.413  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.852  -0.330  -1.781  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.241  -0.256  -1.232  1.00  0.00           C  
HETATM   25  O6  UNL     1       5.411  -1.243  -0.296  1.00  0.00           O  
HETATM   26  C20 UNL     1       6.620  -1.111   0.428  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.786  -1.404  -0.431  1.00  0.00           C  
HETATM   28  C22 UNL     1       8.975  -0.483  -0.233  1.00  0.00           C  
HETATM   29  O7  UNL     1      10.137  -1.167  -0.287  1.00  0.00           O  
HETATM   30  C23 UNL     1      11.211  -0.271  -0.379  1.00  0.00           C  
HETATM   31  C24 UNL     1      11.178   0.214  -1.805  1.00  0.00           C  
HETATM   32  C25 UNL     1      12.410  -1.071  -0.034  1.00  0.00           C  
HETATM   33  C26 UNL     1      12.822  -2.190  -0.887  1.00  0.00           C  
HETATM   34  O8  UNL     1      13.246  -1.527  -2.075  1.00  0.00           O  
HETATM   35  S1  UNL     1      14.731  -2.250  -2.422  1.00  0.00           S  
HETATM   36  O9  UNL     1      15.185  -3.089  -1.227  1.00  0.00           O  
HETATM   37  O10 UNL     1      14.818  -2.859  -3.703  1.00  0.00           O  
HETATM   38  O11 UNL     1      15.848  -0.899  -2.345  1.00  0.00           O  
HETATM   39  C27 UNL     1      11.167   0.923   0.526  1.00  0.00           C  
HETATM   40  O12 UNL     1      12.346   0.832   1.341  1.00  0.00           O  
HETATM   41  S2  UNL     1      12.588   2.203   2.240  1.00  0.00           S  
HETATM   42  O13 UNL     1      11.822   3.376   1.753  1.00  0.00           O  
HETATM   43  O14 UNL     1      12.199   1.967   3.694  1.00  0.00           O  
HETATM   44  O15 UNL     1      14.215   2.594   2.270  1.00  0.00           O  
HETATM   45  C28 UNL     1      10.066   0.902   1.554  1.00  0.00           C  
HETATM   46  C29 UNL     1       8.864   0.148   1.122  1.00  0.00           C  
HETATM   47  O16 UNL     1       7.722   0.963   1.044  1.00  0.00           O  
HETATM   48  C30 UNL     1       6.665   0.123   1.252  1.00  0.00           C  
HETATM   49  C31 UNL     1       5.423   0.948   0.850  1.00  0.00           C  
HETATM   50  C32 UNL     1       5.608   1.094  -0.668  1.00  0.00           C  
HETATM   51  O17 UNL     1       4.914   2.138  -1.203  1.00  0.00           O  
HETATM   52  C33 UNL     1       3.572   1.977  -0.778  1.00  0.00           C  
HETATM   53  C34 UNL     1       2.863   3.252  -1.033  1.00  0.00           C  
HETATM   54  C35 UNL     1       1.418   3.211  -1.242  1.00  0.00           C  
HETATM   55  C36 UNL     1       0.625   2.301  -0.294  1.00  0.00           C  
HETATM   56  C37 UNL     1       1.227   2.454   1.107  1.00  0.00           C  
HETATM   57  O18 UNL     1      -0.619   2.809  -0.256  1.00  0.00           O  
HETATM   58  C38 UNL     1      -1.709   2.026  -0.068  1.00  0.00           C  
HETATM   59  C39 UNL     1      -2.791   2.782  -0.902  1.00  0.00           C  
HETATM   60  C40 UNL     1      -2.288   2.051   1.293  1.00  0.00           C  
HETATM   61  C41 UNL     1      -1.909   1.059   2.302  1.00  0.00           C  
HETATM   62  C42 UNL     1      -2.724  -0.178   2.402  1.00  0.00           C  
HETATM   63  C43 UNL     1      -3.540  -0.266   3.703  1.00  0.00           C  
HETATM   64  C44 UNL     1      -3.658  -0.465   1.291  1.00  0.00           C  
HETATM   65  O19 UNL     1      -4.490  -1.520   1.722  1.00  0.00           O  
HETATM   66  C45 UNL     1      -5.622  -1.488   0.875  1.00  0.00           C  
HETATM   67  C46 UNL     1      -6.601  -2.426   1.455  1.00  0.00           C  
HETATM   68  O20 UNL     1      -6.068  -3.207   2.498  1.00  0.00           O  
HETATM   69  C47 UNL     1      -7.308  -3.302   0.485  1.00  0.00           C  
HETATM   70  C48 UNL     1      -6.657  -4.695   0.542  1.00  0.00           C  
HETATM   71  O21 UNL     1      -8.624  -3.485   0.903  1.00  0.00           O  
HETATM   72  C49 UNL     1      -9.555  -3.115  -0.008  1.00  0.00           C  
HETATM   73  C50 UNL     1     -10.881  -2.955   0.786  1.00  0.00           C  
HETATM   74  C51 UNL     1     -11.676  -1.817   0.165  1.00  0.00           C  
HETATM   75  C52 UNL     1     -12.782  -2.102  -0.406  1.00  0.00           C  
HETATM   76  H1  UNL     1      -9.319   5.820  -0.894  1.00  0.00           H  
HETATM   77  H2  UNL     1     -10.570   5.243   0.346  1.00  0.00           H  
HETATM   78  H3  UNL     1      -9.394   3.661  -1.977  1.00  0.00           H  
HETATM   79  H4  UNL     1     -11.574   2.891   0.217  1.00  0.00           H  
HETATM   80  H5  UNL     1     -10.143   1.451  -1.981  1.00  0.00           H  
HETATM   81  H6  UNL     1     -13.838   0.379  -0.080  1.00  0.00           H  
HETATM   82  H7  UNL     1     -13.249   1.924  -0.803  1.00  0.00           H  
HETATM   83  H8  UNL     1     -12.694   1.349   0.830  1.00  0.00           H  
HETATM   84  H9  UNL     1     -11.557   0.144  -2.759  1.00  0.00           H  
HETATM   85  H10 UNL     1     -11.182   0.006   1.266  1.00  0.00           H  
HETATM   86  H11 UNL     1     -10.066  -1.794  -1.568  1.00  0.00           H  
HETATM   87  H12 UNL     1      -7.997  -1.573  -2.389  1.00  0.00           H  
HETATM   88  H13 UNL     1      -7.526  -0.708  -0.935  1.00  0.00           H  
HETATM   89  H14 UNL     1      -7.550  -3.692  -1.579  1.00  0.00           H  
HETATM   90  H15 UNL     1      -5.233  -0.826  -1.151  1.00  0.00           H  
HETATM   91  H16 UNL     1      -3.354  -2.173  -1.596  1.00  0.00           H  
HETATM   92  H17 UNL     1      -3.540  -3.078   0.007  1.00  0.00           H  
HETATM   93  H18 UNL     1      -1.946  -1.533   0.455  1.00  0.00           H  
HETATM   94  H19 UNL     1      -1.474   1.007  -1.866  1.00  0.00           H  
HETATM   95  H20 UNL     1      -0.198  -0.513   0.437  1.00  0.00           H  
HETATM   96  H21 UNL     1      -0.292  -0.855  -1.288  1.00  0.00           H  
HETATM   97  H22 UNL     1       0.786   0.996  -1.974  1.00  0.00           H  
HETATM   98  H23 UNL     1       2.419   1.154  -2.339  1.00  0.00           H  
HETATM   99  H24 UNL     1       3.862  -0.464  -2.906  1.00  0.00           H  
HETATM  100  H25 UNL     1       3.376  -1.299  -1.438  1.00  0.00           H  
HETATM  101  H26 UNL     1       5.941  -0.437  -2.073  1.00  0.00           H  
HETATM  102  H27 UNL     1       6.543  -1.967   1.173  1.00  0.00           H  
HETATM  103  H28 UNL     1       8.195  -2.447  -0.253  1.00  0.00           H  
HETATM  104  H29 UNL     1       7.591  -1.401  -1.517  1.00  0.00           H  
HETATM  105  H30 UNL     1       8.969   0.321  -0.993  1.00  0.00           H  
HETATM  106  H31 UNL     1      10.584  -0.491  -2.441  1.00  0.00           H  
HETATM  107  H32 UNL     1      12.136   0.336  -2.294  1.00  0.00           H  
HETATM  108  H33 UNL     1      10.699   1.242  -1.869  1.00  0.00           H  
HETATM  109  H34 UNL     1      12.343  -1.372   1.050  1.00  0.00           H  
HETATM  110  H35 UNL     1      13.276  -0.277  -0.038  1.00  0.00           H  
HETATM  111  H36 UNL     1      13.507  -2.870  -0.500  1.00  0.00           H  
HETATM  112  H37 UNL     1      11.860  -2.786  -1.206  1.00  0.00           H  
HETATM  113  H38 UNL     1      15.692  -0.539  -1.396  1.00  0.00           H  
HETATM  114  H39 UNL     1      11.181   1.904   0.075  1.00  0.00           H  
HETATM  115  H40 UNL     1      14.723   1.772   2.477  1.00  0.00           H  
HETATM  116  H41 UNL     1       9.773   1.963   1.800  1.00  0.00           H  
HETATM  117  H42 UNL     1      10.424   0.493   2.523  1.00  0.00           H  
HETATM  118  H43 UNL     1       8.644  -0.687   1.848  1.00  0.00           H  
HETATM  119  H44 UNL     1       6.578  -0.032   2.342  1.00  0.00           H  
HETATM  120  H45 UNL     1       4.600   0.250   1.102  1.00  0.00           H  
HETATM  121  H46 UNL     1       5.412   1.908   1.366  1.00  0.00           H  
HETATM  122  H47 UNL     1       6.702   1.298  -0.851  1.00  0.00           H  
HETATM  123  H48 UNL     1       3.664   1.856   0.329  1.00  0.00           H  
HETATM  124  H49 UNL     1       3.311   3.683  -1.983  1.00  0.00           H  
HETATM  125  H50 UNL     1       3.216   3.991  -0.253  1.00  0.00           H  
HETATM  126  H51 UNL     1       1.199   2.843  -2.271  1.00  0.00           H  
HETATM  127  H52 UNL     1       1.009   4.239  -1.197  1.00  0.00           H  
HETATM  128  H53 UNL     1       1.594   1.479   1.481  1.00  0.00           H  
HETATM  129  H54 UNL     1       1.951   3.279   1.168  1.00  0.00           H  
HETATM  130  H55 UNL     1       0.432   2.764   1.852  1.00  0.00           H  
HETATM  131  H56 UNL     1      -3.752   2.263  -0.721  1.00  0.00           H  
HETATM  132  H57 UNL     1      -2.860   3.773  -0.411  1.00  0.00           H  
HETATM  133  H58 UNL     1      -2.494   2.828  -1.956  1.00  0.00           H  
HETATM  134  H59 UNL     1      -3.419   2.116   1.320  1.00  0.00           H  
HETATM  135  H60 UNL     1      -2.005   3.080   1.687  1.00  0.00           H  
HETATM  136  H61 UNL     1      -2.025   1.560   3.321  1.00  0.00           H  
HETATM  137  H62 UNL     1      -0.814   0.798   2.328  1.00  0.00           H  
HETATM  138  H63 UNL     1      -2.031  -1.073   2.477  1.00  0.00           H  
HETATM  139  H64 UNL     1      -3.799   0.801   3.936  1.00  0.00           H  
HETATM  140  H65 UNL     1      -4.480  -0.795   3.557  1.00  0.00           H  
HETATM  141  H66 UNL     1      -2.932  -0.726   4.514  1.00  0.00           H  
HETATM  142  H67 UNL     1      -4.321   0.332   0.977  1.00  0.00           H  
HETATM  143  H68 UNL     1      -5.975  -0.418   0.938  1.00  0.00           H  
HETATM  144  H69 UNL     1      -7.397  -1.805   1.972  1.00  0.00           H  
HETATM  145  H70 UNL     1      -6.786  -3.459   3.106  1.00  0.00           H  
HETATM  146  H71 UNL     1      -7.314  -5.471   0.087  1.00  0.00           H  
HETATM  147  H72 UNL     1      -6.347  -4.945   1.583  1.00  0.00           H  
HETATM  148  H73 UNL     1      -5.746  -4.627  -0.080  1.00  0.00           H  
HETATM  149  H74 UNL     1      -9.669  -3.896  -0.769  1.00  0.00           H  
HETATM  150  H75 UNL     1     -11.400  -3.893   0.765  1.00  0.00           H  
HETATM  151  H76 UNL     1     -10.668  -2.666   1.820  1.00  0.00           H  
HETATM  152  H77 UNL     1     -13.086  -3.177  -0.381  1.00  0.00           H  
HETATM  153  H78 UNL     1     -13.442  -1.452  -0.916  1.00  0.00           H  
CONECT    1    2    2   76   77
CONECT    2    3   78
CONECT    3    4    4   79
CONECT    4    5   80
CONECT    5    6    7    8
CONECT    6   81   82   83
CONECT    7   84
CONECT    8    9   74   85
CONECT    9   10
CONECT   10   11   72   86
CONECT   11   12   87   88
CONECT   12   13   69   89
CONECT   13   14
CONECT   14   15   66   90
CONECT   15   16   91   92
CONECT   16   17   64   93
CONECT   17   18
CONECT   18   19   58   94
CONECT   19   20   95   96
CONECT   20   21   55   97
CONECT   21   22
CONECT   22   23   52   98
CONECT   23   24   99  100
CONECT   24   25   50  101
CONECT   25   26
CONECT   26   27   48  102
CONECT   27   28  103  104
CONECT   28   29   46  105
CONECT   29   30
CONECT   30   31   32   39
CONECT   31  106  107  108
CONECT   32   33  109  110
CONECT   33   34  111  112
CONECT   34   35
CONECT   35   36   36   37   37
CONECT   35   38
CONECT   38  113
CONECT   39   40   45  114
CONECT   40   41
CONECT   41   42   42   43   43
CONECT   41   44
CONECT   44  115
CONECT   45   46  116  117
CONECT   46   47  118
CONECT   47   48
CONECT   48   49  119
CONECT   49   50  120  121
CONECT   50   51  122
CONECT   51   52
CONECT   52   53  123
CONECT   53   54  124  125
CONECT   54   55  126  127
CONECT   55   56   57
CONECT   56  128  129  130
CONECT   57   58
CONECT   58   59   60
CONECT   59  131  132  133
CONECT   60   61  134  135
CONECT   61   62  136  137
CONECT   62   63   64  138
CONECT   63  139  140  141
CONECT   64   65  142
CONECT   65   66
CONECT   66   67  143
CONECT   67   68   69  144
CONECT   68  145
CONECT   69   70   71
CONECT   70  146  147  148
CONECT   71   72
CONECT   72   73  149
CONECT   73   74  150  151
CONECT   74   75   75
CONECT   75  152  153
END
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SMILES for HMDB0029951 (45,46,47-Trinoryessotoxin)

CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C=C
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INCHI for HMDB0029951 (45,46,47-Trinoryessotoxin)

InChI=1S/C52H78O21S2/c1-9-10-13-48(4,54)47-27(3)18-36-35(68-47)24-43-52(8,71-36)46(53)45-39(67-43)22-38-44(69-45)26(2)11-14-50(6)41(66-38)25-40-51(7,73-50)15-12-28-29(65-40)19-31-30(62-28)20-32-33(63-31)21-37-34(64-32)23-42(72-75(58,59)60)49(5,70-37)16-17-61-74(55,56)57/h9-10,13,26,28-47,53-54H,1,3,11-12,14-25H2,2,4-8H3,(H,55,56,57)(H,58,59,60)/b13-10+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
{34-hydroxy-40-[(3E)-2-hydroxyhexa-3,5-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulfonateGenerator
{34-hydroxy-40-[(3E)-2-hydroxyhexa-3,5-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulphooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulphonateGenerator
{34-hydroxy-40-[(3E)-2-hydroxyhexa-3,5-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulphooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulphonic acidGenerator
45,46,47-TrinoryessotoxinMeSH
45,46,47-TrinorYTXMeSH
Chemical FormulaC52H78O21S2
Average Molecular Weight1103.293
Monoisotopic Molecular Weight1102.447700938
IUPAC Name{34-hydroxy-40-[(3E)-2-hydroxyhexa-3,5-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulfonic acid
Traditional Name{34-hydroxy-40-[(3E)-2-hydroxyhexa-3,5-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulfonic acid
CAS Registry Number181365-95-7
SMILES
CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C=C
InChI Identifier
InChI=1S/C52H78O21S2/c1-9-10-13-48(4,54)47-27(3)18-36-35(68-47)24-43-52(8,71-36)46(53)45-39(67-43)22-38-44(69-45)26(2)11-14-50(6)41(66-38)25-40-51(7,73-50)15-12-28-29(65-40)19-31-30(62-28)20-32-33(63-31)21-37-34(64-32)23-42(72-75(58,59)60)49(5,70-37)16-17-61-74(55,56)57/h9-10,13,26,28-47,53-54H,1,3,11-12,14-25H2,2,4-8H3,(H,55,56,57)(H,58,59,60)/b13-10+
InChI KeyLYPGDVMEINTKTH-JLHYYAGUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCiguatera toxins
Sub ClassNot Available
Direct ParentCiguatera toxins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
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
Water Solubility0.05 g/LALOGPS
logP0.43ALOGPS
logP-1.3ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area269.19 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity262.07 m³·mol⁻¹ChemAxon
Polarizability116.7 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
DeepCCS[M-2H]-346.50230932474
DeepCCS[M+Na]+320.61330932474
AllCCS[M+H]+311.232859911
AllCCS[M+H-H2O]+310.932859911
AllCCS[M+NH4]+311.432859911
AllCCS[M+Na]+311.532859911
AllCCS[M-H]-301.432859911
AllCCS[M+Na-2H]-307.932859911
AllCCS[M+HCOO]-315.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 10V, Positive-QTOFsplash10-0zg0-9500000011-f6b4686429ac939de63e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 20V, Positive-QTOFsplash10-0pb9-9200200003-57f3e1b278e6bb564b5f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 40V, Positive-QTOFsplash10-0zfu-9101130211-83960a397b7a7970b0522016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 10V, Negative-QTOFsplash10-0zfu-2764033912-1d3284b5ea147f7b81d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 20V, Negative-QTOFsplash10-01r2-7604000290-c2c00a5c366e1809a17e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 40V, Negative-QTOFsplash10-00lv-0934683220-5847bdba28459485b95b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 10V, Positive-QTOFsplash10-0udi-9800000000-9b85a19ac0eb9e05aa842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 20V, Positive-QTOFsplash10-0zfr-9401000002-11ba52dcaf2c7f7a4bc32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 40V, Positive-QTOFsplash10-0kci-9203041612-3e1213a96620a24827cf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 10V, Negative-QTOFsplash10-0udi-1900000000-a481af4af8181547a7492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 20V, Negative-QTOFsplash10-0udi-5900010001-4826bbc52e901a1dd8a62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45,46,47-Trinoryessotoxin 40V, Negative-QTOFsplash10-0002-9000000300-21b9c85c608421db0c302021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB001231
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750929
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.. .