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Showing metabocard for 1-Desulfoyessotoxin (HMDB0036612)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:46:17 UTC
Update Date2022-03-07 02:54:59 UTC
HMDB IDHMDB0036612
Secondary Accession Numbers
  • HMDB36612
Metabolite Identification
Common Name1-Desulfoyessotoxin
Description1-Desulfoyessotoxin 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. 1-Desulfoyessotoxin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-desulfoyessotoxin has been detected, but not quantified in, mollusks. This could make 1-desulfoyessotoxin a potential biomarker for the consumption of these foods.
Structure
Data?1563862897
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036612 (1-Desulfoyessotoxin)


  Mrv0541 05061309142D          

 74 84  0  0  0  0            999 V2000
   -3.0409   10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   10.2190    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
   -2.2229   10.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    9.6707    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 HMDB0036612 (1-Desulfoyessotoxin)

HMDB0036612
     RDKit          3D
1-Desulfoyessotoxin
156166  0  0  0  0  0  0  0  0999 V2000
   14.8874    3.8137   -2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3722    3.5365   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7819    2.2048   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6364    2.0125    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5428    2.0773    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822    1.9350   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3130    1.7389    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9191    1.5715    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    1.9417    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4468    2.7311   -0.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2232    0.3593   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7850    0.5394   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -0.2450   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -0.4322   -1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6898   -1.1309   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6104   -3.6038    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036612 (1-Desulfoyessotoxin)


  Mrv0541 05061309142D          

 74 84  0  0  0  0            999 V2000
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 74 72  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036612

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H82O18S/c1-10-11-28(2)12-15-51(5,58)50-30(4)20-39-38(68-50)26-46-55(9,71-39)49(57)48-42(67-46)24-41-47(69-48)29(3)13-16-53(7)44(66-41)27-43-54(8,73-53)17-14-31-32(65-43)21-34-33(62-31)22-35-36(63-34)23-40-37(64-35)25-45(72-74(59,60)61)52(6,70-40)18-19-56/h10,12,15,29,31-50,56-58H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,59,60,61)/b15-12+

> <INCHI_KEY>
STPLAPGVFWFJCX-NTCAYCPXSA-N

> <FORMULA>
C55H82O18S

> <MOLECULAR_WEIGHT>
1063.294

> <EXACT_MASS>
1062.52218651

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
115.95371611512087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-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>
1.70

> <JCHEM_LOGP>
1.5473312299386863

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.82060956123459

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.682174796241954

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4154211715669334

> <JCHEM_POLAR_SURFACE_AREA>
225.8199999999999

> <JCHEM_REFRACTIVITY>
265.6027999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-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 HMDB0036612 (1-Desulfoyessotoxin)

HMDB0036612
     RDKit          3D
1-Desulfoyessotoxin
156166  0  0  0  0  0  0  0  0999 V2000
   14.8874    3.8137   -2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3722    3.5365   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7819    2.2048   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6364    2.0125    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5428    2.0773    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822    1.9350   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3130    1.7389    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9191    1.5715    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    1.9417    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4468    2.7311   -0.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2232    0.3593   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8052    0.5277   -0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2137    0.1653   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    0.5394   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -0.2450   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -0.4322   -1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -1.2024   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.9924   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -2.3080   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -2.3331   -0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.5464   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -1.1309   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -0.4072   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.9077   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    1.7579   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    1.5085   -1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475    0.9296   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9091    1.5700   -2.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0782    0.8076   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2776    1.7512   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5270    1.1556   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3966    2.1248   -1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6882    1.6435   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3603    1.1816   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4975    2.7779   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9209    3.2860    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7207    4.4036    1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6990    0.5106    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8887   -0.1907    0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4653   -0.5461    1.6082 S   0  0  0  0  0  6  0  0  0  0  0  0
  -15.4469   -1.6655    1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3625   -0.9503    2.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2492    0.8009    2.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6046   -0.5020   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2819    0.2392   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3580   -0.6938   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1064   -0.1205   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6373    0.7357    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849    0.9608   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783    2.1728    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    2.2087    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    1.5010    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    0.6886    2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.6572    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -1.4968    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.3135    1.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -2.3030    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -3.3692    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -3.0311    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.2595    2.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -2.9874    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -4.3191    2.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -3.3096    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   -3.6038    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093   -2.6096   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618   -2.7501   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863   -3.5329    1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844   -1.4570    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786   -1.2975    1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.7014   -0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620   -1.3667   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   -1.8069   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834   -0.5436   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -0.4759   -2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7955    3.0576   -3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5998    4.7996   -2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4549    4.3542   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6854    2.0167   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988    1.4013   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6370    2.2012    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082    2.0002    2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4993    2.0678   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4932    1.6389    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8337    2.7260    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802    2.1955    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2777    1.0257    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061    3.5205   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643   -0.3235    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7254    0.5697   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4190    0.3503   -2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    1.6326   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    0.4861    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -0.7850    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -0.5000   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -0.2562    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -2.7374   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.5850    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -2.0219   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.4968   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -0.7586   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    2.6954   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    2.4228   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.8506   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.1046   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0710    0.2303   -3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0030    2.6703   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4627    1.9758   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0358    0.4794   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0162    0.1865   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5506    2.4033   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8630    3.5287    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5997    5.0610    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5493    0.7799    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9092    1.0805    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7852   -1.0520   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4786   -1.1942    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0009    0.8565    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4092   -0.9618   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9238    0.3118    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1627    1.7331    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    0.0951    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    3.3081    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    2.2822    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505    0.9413    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    0.6002    3.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.2763    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -1.8621    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678   -2.4098    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132   -0.9049    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -3.9836   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -4.0730    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -3.0843    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -3.9891    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -3.3552    2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -2.3423    3.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.1890    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -2.4078    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -5.1176    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -4.6294    2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -4.2141    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -4.2663    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -2.7713   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419   -3.3508   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040   -3.6531    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179   -1.6795    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729   -1.8583    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -0.1980    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -1.6761   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9661   -2.4018   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9607   -2.3462   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3651    0.2858   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7589   -1.2524   -2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
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  8 11  1  0
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 68 15  1  0
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 63 19  1  0
 57 21  1  0
 54 23  1  0
 51 25  1  0
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 71152  1  0
 72153  1  0
 72154  1  0
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 74156  1  0
M  END
Download

PDB for HMDB0036612 (1-Desulfoyessotoxin)

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      -5.676  19.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.095  19.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.673   3.380   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.195  12.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.099  15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.069  13.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.092   3.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.424   3.454   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.631   7.698   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.149  19.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.559  18.052   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.441  16.431   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.229   3.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.099   4.735   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.086  16.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.756   3.418   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.656   4.198   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.300  14.839   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.825  15.282   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.923  10.742   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.426   8.862   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.346   7.750   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.886  11.789   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.149   8.323   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.806  10.677   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.913  11.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.710   7.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.031  17.853   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.006   4.151   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.332  12.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.579   6.199   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.734   7.486   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.809   7.662   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.964   8.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.039   9.126   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.194  10.413   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.269  10.589   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.386  11.765   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.450  10.543   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.424  11.877   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.740   6.901   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.622   8.522   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.133   6.518   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.489   6.167   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.499  12.053   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.504  10.144   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.803   5.678   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.686   7.299   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.159   7.499   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.268  13.387   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.677  14.809   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.654  13.340   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.692   4.641   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.336   4.991   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.568   8.921   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      24.472  16.781   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.222   6.276   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.745  14.218   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      28.594  10.008   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      31.169  11.698   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      30.726   9.566   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      29.881  10.853   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8   54                                                            
CONECT    9   55                                                            
CONECT   10    1   11                                                       
CONECT   11   10   28                                                       
CONECT   12   15   28                                                       
CONECT   13   16   29                                                       
CONECT   14   17   31                                                       
CONECT   15   12   51                                                       
CONECT   16   13   53                                                       
CONECT   17   14   54                                                       
CONECT   18   19   52                                                       
CONECT   19   18   56                                                       
CONECT   20   30   39                                                       
CONECT   21   32   34                                                       
CONECT   22   33   35                                                       
CONECT   23   36   40                                                       
CONECT   24   41   42                                                       
CONECT   25   37   45                                                       
CONECT   26   38   46                                                       
CONECT   27   43   44                                                       
CONECT   28    2   11   12                                                  
CONECT   29    3   13   47                                                  
CONECT   30    4   20   50                                                  
CONECT   31   14   32   62                                                  
CONECT   32   21   31   65                                                  
CONECT   33   22   34   62                                                  
CONECT   34   21   33   63                                                  
CONECT   35   22   36   64                                                  
CONECT   36   23   35   63                                                  
CONECT   37   25   40   64                                                  
CONECT   38   26   39   68                                                  
CONECT   39   20   38   71                                                  
CONECT   40   23   37   70                                                  
CONECT   41   24   47   66                                                  
CONECT   42   24   48   67                                                  
CONECT   43   27   54   65                                                  
CONECT   44   27   53   66                                                  
CONECT   45   25   52   72                                                  
CONECT   46   26   55   67                                                  
CONECT   47   29   41   69                                                  
CONECT   48   42   49   69                                                  
CONECT   49   48   55   57                                                  
CONECT   50   30   51   68                                                  
CONECT   51    5   15   50   58                                             
CONECT   52    6   18   45   70                                             
CONECT   53    7   16   44   73                                             
CONECT   54    8   17   43   73                                             
CONECT   55    9   46   49   71                                             
CONECT   56   19                                                            
CONECT   57   49                                                            
CONECT   58   51                                                            
CONECT   59   74                                                            
CONECT   60   74                                                            
CONECT   61   74                                                            
CONECT   62   31   33                                                       
CONECT   63   34   36                                                       
CONECT   64   35   37                                                       
CONECT   65   32   43                                                       
CONECT   66   41   44                                                       
CONECT   67   42   46                                                       
CONECT   68   38   50                                                       
CONECT   69   47   48                                                       
CONECT   70   40   52                                                       
CONECT   71   39   55                                                       
CONECT   72   45   74                                                       
CONECT   73   53   54                                                       
CONECT   74   59   60   61   72                                             
MASTER        0    0    0    0    0    0    0    0   74    0  168    0
END
Download

3D PDB for HMDB0036612 (1-Desulfoyessotoxin)

COMPND    HMDB0036612
HETATM    1  C1  UNL     1      14.887   3.814  -2.286  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.372   3.537  -1.057  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.782   2.205  -0.764  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.636   2.012   0.692  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.543   2.077   1.383  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.482   1.935  -0.248  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.313   1.739   0.277  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.919   1.571   0.050  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.193   1.942   1.464  1.00  0.00           C  
HETATM   10  O1  UNL     1      10.447   2.731  -0.699  1.00  0.00           O  
HETATM   11  C10 UNL     1      10.223   0.359  -0.293  1.00  0.00           C  
HETATM   12  O2  UNL     1       8.805   0.528  -0.168  1.00  0.00           O  
HETATM   13  C11 UNL     1       8.214   0.165  -1.390  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.785   0.539  -1.401  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.902  -0.245  -0.475  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.668  -0.432  -1.118  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.853  -1.202  -0.261  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.384  -0.992  -0.494  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.696  -2.308  -0.528  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.345  -2.333  -0.652  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.491  -1.546  -0.003  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.690  -1.131  -0.874  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.763  -0.407  -0.097  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.608   0.908  -0.385  1.00  0.00           O  
HETATM   25  C20 UNL     1      -3.633   1.758  -0.582  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.505   1.509  -1.790  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.847   0.930  -1.473  1.00  0.00           C  
HETATM   28  O6  UNL     1      -6.909   1.570  -2.121  1.00  0.00           O  
HETATM   29  C23 UNL     1      -8.078   0.808  -2.147  1.00  0.00           C  
HETATM   30  C24 UNL     1      -9.278   1.751  -2.125  1.00  0.00           C  
HETATM   31  C25 UNL     1     -10.527   1.156  -1.573  1.00  0.00           C  
HETATM   32  O7  UNL     1     -11.397   2.125  -1.092  1.00  0.00           O  
HETATM   33  C26 UNL     1     -12.688   1.643  -0.847  1.00  0.00           C  
HETATM   34  C27 UNL     1     -13.360   1.182  -2.110  1.00  0.00           C  
HETATM   35  C28 UNL     1     -13.497   2.778  -0.308  1.00  0.00           C  
HETATM   36  C29 UNL     1     -12.921   3.286   0.979  1.00  0.00           C  
HETATM   37  O8  UNL     1     -13.721   4.404   1.371  1.00  0.00           O  
HETATM   38  C30 UNL     1     -12.699   0.511   0.124  1.00  0.00           C  
HETATM   39  O9  UNL     1     -13.889  -0.191   0.060  1.00  0.00           O  
HETATM   40  S1  UNL     1     -14.465  -0.546   1.608  1.00  0.00           S  
HETATM   41  O10 UNL     1     -15.447  -1.665   1.508  1.00  0.00           O  
HETATM   42  O11 UNL     1     -13.363  -0.950   2.522  1.00  0.00           O  
HETATM   43  O12 UNL     1     -15.249   0.801   2.217  1.00  0.00           O  
HETATM   44  C31 UNL     1     -11.605  -0.502  -0.179  1.00  0.00           C  
HETATM   45  C32 UNL     1     -10.282   0.239  -0.363  1.00  0.00           C  
HETATM   46  O13 UNL     1      -9.358  -0.694  -0.751  1.00  0.00           O  
HETATM   47  C33 UNL     1      -8.106  -0.120  -0.962  1.00  0.00           C  
HETATM   48  C34 UNL     1      -7.637   0.736   0.209  1.00  0.00           C  
HETATM   49  C35 UNL     1      -6.185   0.961  -0.010  1.00  0.00           C  
HETATM   50  O14 UNL     1      -5.778   2.173   0.486  1.00  0.00           O  
HETATM   51  C36 UNL     1      -4.365   2.209   0.637  1.00  0.00           C  
HETATM   52  C37 UNL     1      -4.078   1.501   1.910  1.00  0.00           C  
HETATM   53  C38 UNL     1      -2.860   0.689   2.043  1.00  0.00           C  
HETATM   54  C39 UNL     1      -2.828  -0.657   1.363  1.00  0.00           C  
HETATM   55  C40 UNL     1      -3.978  -1.497   1.859  1.00  0.00           C  
HETATM   56  O15 UNL     1      -1.732  -1.314   1.892  1.00  0.00           O  
HETATM   57  C41 UNL     1      -1.173  -2.303   1.141  1.00  0.00           C  
HETATM   58  C42 UNL     1      -2.074  -3.369   0.619  1.00  0.00           C  
HETATM   59  C43 UNL     1      -0.184  -3.031   2.027  1.00  0.00           C  
HETATM   60  C44 UNL     1       1.029  -2.260   2.393  1.00  0.00           C  
HETATM   61  C45 UNL     1       2.215  -2.987   1.880  1.00  0.00           C  
HETATM   62  C46 UNL     1       2.298  -4.319   2.629  1.00  0.00           C  
HETATM   63  C47 UNL     1       2.280  -3.310   0.441  1.00  0.00           C  
HETATM   64  O16 UNL     1       3.610  -3.604   0.121  1.00  0.00           O  
HETATM   65  C48 UNL     1       4.309  -2.610  -0.482  1.00  0.00           C  
HETATM   66  C49 UNL     1       5.762  -2.750  -0.136  1.00  0.00           C  
HETATM   67  O17 UNL     1       5.886  -3.533   1.028  1.00  0.00           O  
HETATM   68  C50 UNL     1       6.484  -1.457   0.152  1.00  0.00           C  
HETATM   69  C51 UNL     1       6.479  -1.297   1.689  1.00  0.00           C  
HETATM   70  O18 UNL     1       7.802  -1.701  -0.147  1.00  0.00           O  
HETATM   71  C52 UNL     1       8.262  -1.367  -1.374  1.00  0.00           C  
HETATM   72  C53 UNL     1       9.687  -1.807  -1.531  1.00  0.00           C  
HETATM   73  C54 UNL     1      10.583  -0.544  -1.348  1.00  0.00           C  
HETATM   74  C55 UNL     1      11.572  -0.476  -2.157  1.00  0.00           C  
HETATM   75  H1  UNL     1      14.796   3.058  -3.043  1.00  0.00           H  
HETATM   76  H2  UNL     1      14.600   4.800  -2.533  1.00  0.00           H  
HETATM   77  H3  UNL     1      15.455   4.354  -0.361  1.00  0.00           H  
HETATM   78  H4  UNL     1      16.685   2.017  -0.277  1.00  0.00           H  
HETATM   79  H5  UNL     1      15.399   1.401  -1.322  1.00  0.00           H  
HETATM   80  H6  UNL     1      16.637   2.201   1.291  1.00  0.00           H  
HETATM   81  H7  UNL     1      15.408   2.000   2.550  1.00  0.00           H  
HETATM   82  H8  UNL     1      13.499   2.068  -1.290  1.00  0.00           H  
HETATM   83  H9  UNL     1      12.493   1.639   1.468  1.00  0.00           H  
HETATM   84  H10 UNL     1      10.834   2.726   1.842  1.00  0.00           H  
HETATM   85  H11 UNL     1       9.180   2.196   1.164  1.00  0.00           H  
HETATM   86  H12 UNL     1      10.278   1.026   2.060  1.00  0.00           H  
HETATM   87  H13 UNL     1      10.606   3.520  -0.082  1.00  0.00           H  
HETATM   88  H14 UNL     1      10.364  -0.324   0.704  1.00  0.00           H  
HETATM   89  H15 UNL     1       8.725   0.570  -2.252  1.00  0.00           H  
HETATM   90  H16 UNL     1       6.419   0.350  -2.466  1.00  0.00           H  
HETATM   91  H17 UNL     1       6.681   1.633  -1.246  1.00  0.00           H  
HETATM   92  H18 UNL     1       5.631   0.486   0.371  1.00  0.00           H  
HETATM   93  H19 UNL     1       4.089  -0.785   0.733  1.00  0.00           H  
HETATM   94  H20 UNL     1       2.282  -0.500  -1.519  1.00  0.00           H  
HETATM   95  H21 UNL     1       2.012  -0.256   0.227  1.00  0.00           H  
HETATM   96  H22 UNL     1       2.031  -2.737  -1.530  1.00  0.00           H  
HETATM   97  H23 UNL     1      -0.119  -0.585   0.372  1.00  0.00           H  
HETATM   98  H24 UNL     1      -2.085  -2.022  -1.448  1.00  0.00           H  
HETATM   99  H25 UNL     1      -1.219  -0.497  -1.657  1.00  0.00           H  
HETATM  100  H26 UNL     1      -3.709  -0.759  -0.571  1.00  0.00           H  
HETATM  101  H27 UNL     1      -3.045   2.695  -0.933  1.00  0.00           H  
HETATM  102  H28 UNL     1      -4.729   2.423  -2.391  1.00  0.00           H  
HETATM  103  H29 UNL     1      -3.910   0.851  -2.490  1.00  0.00           H  
HETATM  104  H30 UNL     1      -5.832  -0.105  -1.880  1.00  0.00           H  
HETATM  105  H31 UNL     1      -8.071   0.230  -3.075  1.00  0.00           H  
HETATM  106  H32 UNL     1      -9.003   2.670  -1.576  1.00  0.00           H  
HETATM  107  H33 UNL     1      -9.463   1.976  -3.219  1.00  0.00           H  
HETATM  108  H34 UNL     1     -11.036   0.479  -2.322  1.00  0.00           H  
HETATM  109  H35 UNL     1     -13.151   1.891  -2.938  1.00  0.00           H  
HETATM  110  H36 UNL     1     -13.016   0.186  -2.413  1.00  0.00           H  
HETATM  111  H37 UNL     1     -14.477   1.245  -1.988  1.00  0.00           H  
HETATM  112  H38 UNL     1     -14.551   2.403  -0.131  1.00  0.00           H  
HETATM  113  H39 UNL     1     -13.539   3.640  -1.030  1.00  0.00           H  
HETATM  114  H40 UNL     1     -11.863   3.529   0.925  1.00  0.00           H  
HETATM  115  H41 UNL     1     -13.052   2.598   1.855  1.00  0.00           H  
HETATM  116  H42 UNL     1     -13.600   5.061   0.606  1.00  0.00           H  
HETATM  117  H43 UNL     1     -12.549   0.780   1.171  1.00  0.00           H  
HETATM  118  H44 UNL     1     -15.909   1.081   1.522  1.00  0.00           H  
HETATM  119  H45 UNL     1     -11.785  -1.052  -1.109  1.00  0.00           H  
HETATM  120  H46 UNL     1     -11.479  -1.194   0.645  1.00  0.00           H  
HETATM  121  H47 UNL     1     -10.001   0.857   0.503  1.00  0.00           H  
HETATM  122  H48 UNL     1      -7.409  -0.962  -1.095  1.00  0.00           H  
HETATM  123  H49 UNL     1      -7.924   0.312   1.196  1.00  0.00           H  
HETATM  124  H50 UNL     1      -8.163   1.733   0.111  1.00  0.00           H  
HETATM  125  H51 UNL     1      -5.670   0.095   0.427  1.00  0.00           H  
HETATM  126  H52 UNL     1      -4.197   3.308   0.817  1.00  0.00           H  
HETATM  127  H53 UNL     1      -3.970   2.282   2.739  1.00  0.00           H  
HETATM  128  H54 UNL     1      -4.951   0.941   2.272  1.00  0.00           H  
HETATM  129  H55 UNL     1      -2.569   0.600   3.105  1.00  0.00           H  
HETATM  130  H56 UNL     1      -2.009   1.276   1.580  1.00  0.00           H  
HETATM  131  H57 UNL     1      -4.660  -1.862   1.080  1.00  0.00           H  
HETATM  132  H58 UNL     1      -3.668  -2.410   2.421  1.00  0.00           H  
HETATM  133  H59 UNL     1      -4.513  -0.905   2.636  1.00  0.00           H  
HETATM  134  H60 UNL     1      -1.438  -3.984  -0.087  1.00  0.00           H  
HETATM  135  H61 UNL     1      -2.288  -4.073   1.446  1.00  0.00           H  
HETATM  136  H62 UNL     1      -2.945  -3.084   0.045  1.00  0.00           H  
HETATM  137  H63 UNL     1       0.043  -3.989   1.502  1.00  0.00           H  
HETATM  138  H64 UNL     1      -0.792  -3.355   2.936  1.00  0.00           H  
HETATM  139  H65 UNL     1       1.110  -2.342   3.523  1.00  0.00           H  
HETATM  140  H66 UNL     1       0.972  -1.189   2.211  1.00  0.00           H  
HETATM  141  H67 UNL     1       3.121  -2.408   2.270  1.00  0.00           H  
HETATM  142  H68 UNL     1       1.821  -5.118   1.985  1.00  0.00           H  
HETATM  143  H69 UNL     1       3.333  -4.629   2.787  1.00  0.00           H  
HETATM  144  H70 UNL     1       1.804  -4.214   3.619  1.00  0.00           H  
HETATM  145  H71 UNL     1       1.737  -4.266   0.266  1.00  0.00           H  
HETATM  146  H72 UNL     1       4.234  -2.771  -1.595  1.00  0.00           H  
HETATM  147  H73 UNL     1       6.342  -3.351  -0.912  1.00  0.00           H  
HETATM  148  H74 UNL     1       5.004  -3.653   1.459  1.00  0.00           H  
HETATM  149  H75 UNL     1       7.418  -1.680   2.149  1.00  0.00           H  
HETATM  150  H76 UNL     1       5.673  -1.858   2.158  1.00  0.00           H  
HETATM  151  H77 UNL     1       6.504  -0.198   1.946  1.00  0.00           H  
HETATM  152  H78 UNL     1       7.625  -1.676  -2.214  1.00  0.00           H  
HETATM  153  H79 UNL     1       9.966  -2.402  -0.609  1.00  0.00           H  
HETATM  154  H80 UNL     1       9.961  -2.346  -2.406  1.00  0.00           H  
HETATM  155  H81 UNL     1      12.365   0.286  -2.217  1.00  0.00           H  
HETATM  156  H82 UNL     1      11.759  -1.252  -2.934  1.00  0.00           H  
CONECT    1    2    2   75   76
CONECT    2    3   77
CONECT    3    4   78   79
CONECT    4    5    5    6
CONECT    5   80   81
CONECT    6    7    7   82
CONECT    7    8   83
CONECT    8    9   10   11
CONECT    9   84   85   86
CONECT   10   87
CONECT   11   12   73   88
CONECT   12   13
CONECT   13   14   71   89
CONECT   14   15   90   91
CONECT   15   16   68   92
CONECT   16   17
CONECT   17   18   65   93
CONECT   18   19   94   95
CONECT   19   20   63   96
CONECT   20   21
CONECT   21   22   57   97
CONECT   22   23   98   99
CONECT   23   24   54  100
CONECT   24   25
CONECT   25   26   51  101
CONECT   26   27  102  103
CONECT   27   28   49  104
CONECT   28   29
CONECT   29   30   47  105
CONECT   30   31  106  107
CONECT   31   32   45  108
CONECT   32   33
CONECT   33   34   35   38
CONECT   34  109  110  111
CONECT   35   36  112  113
CONECT   36   37  114  115
CONECT   37  116
CONECT   38   39   44  117
CONECT   39   40
CONECT   40   41   41   42   42
CONECT   40   43
CONECT   43  118
CONECT   44   45  119  120
CONECT   45   46  121
CONECT   46   47
CONECT   47   48  122
CONECT   48   49  123  124
CONECT   49   50  125
CONECT   50   51
CONECT   51   52  126
CONECT   52   53  127  128
CONECT   53   54  129  130
CONECT   54   55   56
CONECT   55  131  132  133
CONECT   56   57
CONECT   57   58   59
CONECT   58  134  135  136
CONECT   59   60  137  138
CONECT   60   61  139  140
CONECT   61   62   63  141
CONECT   62  142  143  144
CONECT   63   64  145
CONECT   64   65
CONECT   65   66  146
CONECT   66   67   68  147
CONECT   67  148
CONECT   68   69   70
CONECT   69  149  150  151
CONECT   70   71
CONECT   71   72  152
CONECT   72   73  153  154
CONECT   73   74   74
CONECT   74  155  156
END
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SMILES for HMDB0036612 (1-Desulfoyessotoxin)

CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCO)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C
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INCHI for HMDB0036612 (1-Desulfoyessotoxin)

InChI=1S/C55H82O18S/c1-10-11-28(2)12-15-51(5,58)50-30(4)20-39-38(68-50)26-46-55(9,71-39)49(57)48-42(67-46)24-41-47(69-48)29(3)13-16-53(7)44(66-41)27-43-54(8,73-53)17-14-31-32(65-43)21-34-33(62-31)22-35-36(63-34)23-40-37(64-35)25-45(72-74(59,60)61)52(6,70-40)18-19-56/h10,12,15,29,31-50,56-58H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,59,60,61)/b15-12+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-DesulphoyessotoxinGenerator
{34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-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-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-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-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-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
1-DesulfoyessotoxinMeSH
Chemical FormulaC55H82O18S
Average Molecular Weight1063.294
Monoisotopic Molecular Weight1062.52218651
IUPAC Name{34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-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-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-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 Number255041-59-9
SMILES
CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCO)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C
InChI Identifier
InChI=1S/C55H82O18S/c1-10-11-28(2)12-15-51(5,58)50-30(4)20-39-38(68-50)26-46-55(9,71-39)49(57)48-42(67-46)24-41-47(69-48)29(3)13-16-53(7)44(66-41)27-43-54(8,73-53)17-14-31-32(65-43)21-34-33(62-31)22-35-36(63-34)23-40-37(64-35)25-45(72-74(59,60)61)52(6,70-40)18-19-56/h10,12,15,29,31-50,56-58H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,59,60,61)/b15-12+
InChI KeySTPLAPGVFWFJCX-NTCAYCPXSA-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
Process
Naturally occurring process
Role
Biological roleIndustrial application
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 Solubility0.023 g/LALOGPS
logP1.7ALOGPS
logP1.55ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-1.7ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area225.82 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity265.6 m³·mol⁻¹ChemAxon
Polarizability115.95 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]-343.46730932474
DeepCCS[M+Na]+317.48630932474
AllCCS[M+H]+315.932859911
AllCCS[M+H-H2O]+315.432859911
AllCCS[M+NH4]+316.332859911
AllCCS[M+Na]+316.432859911
AllCCS[M-H]-298.432859911
AllCCS[M+Na-2H]-305.132859911
AllCCS[M+HCOO]-312.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 10V, Positive-QTOFsplash10-0002-9000000011-a5c920bf2ec624dff3dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 20V, Positive-QTOFsplash10-0002-9000200004-c638d29ed607ca4b5d352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 40V, Positive-QTOFsplash10-0l0t-9010011011-88ae021b4481f3eb1e8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 10V, Negative-QTOFsplash10-03di-9026027710-19519b51ad85c4bfb2ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 20V, Negative-QTOFsplash10-0401-5916011742-469801f6f079e566a6662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 40V, Negative-QTOFsplash10-00au-0479723220-c19f3fefe7774098d8572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 10V, Positive-QTOFsplash10-03e9-9000000003-841823366f2eaf65f8c62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 20V, Positive-QTOFsplash10-01t9-9000000005-262aa9706529e489c7562021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 40V, Positive-QTOFsplash10-02di-9000001000-a70380cf27694f18a4182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 10V, Negative-QTOFsplash10-03di-9000000000-3b6d804856c5144ca2722021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 20V, Negative-QTOFsplash10-03di-9000000000-080240b8be722059b4e62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Desulfoyessotoxin 40V, Negative-QTOFsplash10-0a4i-9000004102-a2c778597a09f0e5e5002021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB015528
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752016
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.. .