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Showing metabocard for 45-Hydroxyhomoyessotoxin (HMDB0036625)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:47:14 UTC
Update Date2022-03-07 02:55:00 UTC
HMDB IDHMDB0036625
Secondary Accession Numbers
  • HMDB36625
Metabolite Identification
Common Name45-Hydroxyhomoyessotoxin
Description45-Hydroxyhomoyessotoxin 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-Hydroxyhomoyessotoxin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 45-hydroxyhomoyessotoxin has been detected, but not quantified in, mollusks. This could make 45-hydroxyhomoyessotoxin a potential biomarker for the consumption of these foods.
Structure
Data?1563862899
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036625 (45-Hydroxyhomoyessotoxin)


  Mrv0541 05061309152D          

 80 90  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
   14.6901    8.5150    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
   14.0894    7.9495    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
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   14.5007    9.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2606    6.3154    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 HMDB0036625 (45-Hydroxyhomoyessotoxin)

HMDB0036625
     RDKit          3D
45-Hydroxyhomoyessotoxin
164174  0  0  0  0  0  0  0  0999 V2000
  -14.0129    3.6645   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9259    3.4665   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9863    2.6961   -2.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4167    3.4586   -3.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8060    1.4786   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9014    1.3355   -2.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4501    0.4391   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3625    0.5477   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9534   -0.4891    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6601   -1.7435   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0339   -0.7818    1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7204   -0.0966    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7122    0.1682    0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595    1.2993    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7314    1.2630   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487    0.5750    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    1.5369    0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.0310    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.9941   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   -0.3529   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.3042   -1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -0.7802   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.2320   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -0.5075   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3950    3.1798    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4031    4.5727   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9525    5.3633    1.1356 S   0  0  0  0  0  6  0  0  0  0  0  0
   13.6291    4.4885    2.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4282    5.6168    1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1015    6.8265    1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1441   -1.1476   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3880   -1.5280    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4383   -1.9941   -1.2089 S   0  0  0  0  0  6  0  0  0  0  0  0
   14.6453   -3.4860   -1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9160   -1.2588   -0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1025   -1.9746    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5773   -0.6477    2.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -1.0297    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439   -2.0600    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -2.7276   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7949   -1.6598   -2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -2.5063   -1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.8866   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -1.2430   -3.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   -2.8989   -2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -3.3941   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -2.8042   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -3.8043    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.4765    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -1.3306    0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036625 (45-Hydroxyhomoyessotoxin)


  Mrv0541 05061309152D          

 80 90  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
   14.6901    8.5150    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
   14.0894    7.9495    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
   14.5007    9.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    5.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8713    4.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9712    4.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2606    6.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    4.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3605    5.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    6.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3445    3.8068    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
    4.8247    2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    6.5165    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
    9.9529    3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5003    4.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1476    4.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949    4.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3422    4.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6905    3.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7315    6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    3.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    7.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2789    7.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    2.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    4.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079    9.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    7.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6815    9.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6540    8.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288   10.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3181    5.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6976    6.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4605    5.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1013    9.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7766    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0659    5.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1659    4.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788    4.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0355    3.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666    5.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    7.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    3.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4552    7.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    4.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5552    6.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8914    9.6461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0078    5.8142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0036625

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C56H84O22S2/c1-10-31(57)28(2)12-16-52(5,59)51-30(4)20-40-39(73-51)26-47-56(9,76-40)50(58)49-43(72-47)24-42-48(74-49)29(3)13-17-54(7)45(71-42)27-44-55(8,78-54)18-14-32-33(70-44)21-35-34(67-32)22-36-37(68-35)23-41-38(69-36)25-46(77-80(63,64)65)53(6,75-41)15-11-19-66-79(60,61)62/h10,12,16,29,31-51,57-59H,1-2,4,11,13-15,17-27H2,3,5-9H3,(H,60,61,62)(H,63,64,65)/b16-12+

> <INCHI_KEY>
SAFIBVMKGBEOPD-FOWTUZBSSA-N

> <FORMULA>
C56H84O22S2

> <MOLECULAR_WEIGHT>
1173.383

> <EXACT_MASS>
1172.489565752

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
123.89704312963654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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>
0.32

> <JCHEM_LOGP>
-0.9339343650730751

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.885940894063725

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.386298771346129

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3891790702190265

> <JCHEM_POLAR_SURFACE_AREA>
289.41999999999996

> <JCHEM_REFRACTIVITY>
281.6006999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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 HMDB0036625 (45-Hydroxyhomoyessotoxin)

HMDB0036625
     RDKit          3D
45-Hydroxyhomoyessotoxin
164174  0  0  0  0  0  0  0  0999 V2000
  -14.0129    3.6645   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9259    3.4665   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9863    2.6961   -2.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4167    3.4586   -3.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8060    1.4786   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9014    1.3355   -2.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4501    0.4391   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3625    0.5477   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9534   -0.4891    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6601   -1.7435   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0339   -0.7818    1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7204   -0.0966    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7122    0.1682    0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595    1.2993    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7314    1.2630   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487    0.5750    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    1.5369    0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.0310    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.9941   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   -0.3529   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.3042   -1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -0.7802   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.2320   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -0.5075   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568    0.3772   -0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.1114   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    1.3602    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    0.9636    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    0.4729   -0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302   -0.2034   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191    0.4762   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8549   -0.1422   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734    0.7137   -0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0043    0.3613   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5405    0.5123    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497    1.0488   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9027    2.5171   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3950    3.1798    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4031    4.5727   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9525    5.3633    1.1356 S   0  0  0  0  0  6  0  0  0  0  0  0
   13.6291    4.4885    2.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4282    5.6168    1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1015    6.8265    1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1441   -1.1476   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3880   -1.5280    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4383   -1.9941   -1.2089 S   0  0  0  0  0  6  0  0  0  0  0  0
   14.6453   -3.4860   -1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280   -1.6567   -2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9160   -1.2588   -0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1025   -1.9746    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7010   -1.4841   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724   -1.4475    0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9975   -0.4863    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.0284    1.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.0150    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -0.6477    2.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -1.0297    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439   -2.0600    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -2.7276   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.8092   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -1.6598   -2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -2.5063   -1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.8866   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -1.2430   -3.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   -2.8989   -2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -3.3941   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -2.8042   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -3.8043    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.4765    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -1.3306    0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.2540    1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796   -0.2652    2.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686    0.8897    3.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8320   -0.3094    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9246   -1.7721    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9749   -0.0509    2.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4765    1.2223    2.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6658    1.3838    3.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8825    1.0441    2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9945    1.7420    2.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9433    3.2528   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9235    4.2382    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9536    3.8831   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9483    2.3278   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6360    4.3571   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1768    2.0987   -3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5343    0.4494   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0811   -0.4552   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7244    1.4092   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8983   -2.6190    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3600   -1.8272   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6321   -1.7752   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8551   -1.4885    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4327   -0.9778    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5491    2.2252    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0416    0.8184   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5034    2.3406   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218   -0.0734   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    1.7939    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505    1.7006   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    1.3808    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -0.5233   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -1.1987   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.4050   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    1.1294   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -0.7595    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    0.0962   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    1.5246    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622    2.2053   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    1.8614    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -1.2096   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.4536   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    1.5652   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3404   -0.3516   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5812   -0.4887    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8709    1.1094    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5605    0.8930    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225    0.6705   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5537    0.7079   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9510    2.9884   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6540    2.7951   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7012    3.0008    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4048    2.8846    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1673    6.6110    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1522   -1.2294   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4421   -1.8132   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585   -1.9478    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2546   -3.0194   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288   -2.1976   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542    0.4316    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3197   -1.2375    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -1.9972    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    0.5756    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635   -1.5784    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -1.7224    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -2.8856    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -3.3313   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512   -3.5111    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -2.3377   -3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -2.0271   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.6494   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -1.9381   -4.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -0.3294   -3.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -0.9519   -3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -3.7418   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -2.4689   -2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -3.2282    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -4.4968   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -2.6530   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -3.5353    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -3.7735    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -4.8110    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -1.4083    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -0.3061    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795   -1.1943    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7988    0.6564    4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -1.8468    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -2.4460    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9714   -2.1180    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217    2.0140    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7258    2.3749    3.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6385    0.5972    3.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9909    2.5631    3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8618    1.4980    1.8094 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 31 32  1  0
 32 33  1  0
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 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  2  0
 40 43  1  0
 34 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 44 50  1  0
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 51 52  1  0
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 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
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 58 59  1  0
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 62 63  1  0
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 65 66  1  0
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 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  2  3
 79 12  1  0
 77 14  1  0
 74 16  1  0
 71 18  1  0
 69 20  1  0
 63 22  1  0
 60 24  1  0
 57 26  1  0
 55 28  1  0
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 51 32  1  0
  1 81  1  0
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 80164  1  0
M  END
Download

PDB for HMDB0036625 (45-Hydroxyhomoyessotoxin)

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      27.422  15.895   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      26.300  14.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.086  16.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.756   3.418   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.656   4.198   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.068  17.394   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      -3.559  18.052   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.579   6.199   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.734   7.486   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.809   7.662   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.964   8.950   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.039   9.126   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.194  10.413   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.269  10.589   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.386  11.765   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.450  10.543   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.424  11.877   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.740   6.901   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.622   8.522   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.133   6.518   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.489   6.167   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.499  12.053   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.504  10.144   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.803   5.678   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.686   7.299   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.159   7.499   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.268  13.387   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.677  14.809   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.654  13.340   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.692   4.641   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.336   4.991   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.568   8.921   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.495  16.829   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.222   6.276   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.745  14.218   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      31.139  17.563   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      29.221  16.531   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      30.107  19.481   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      28.594  10.008   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      31.169  11.698   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      30.726   9.566   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      28.189  18.449   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      20.116   6.287   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      20.656  10.325   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      24.576   9.214   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      16.200   7.628   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      11.266   7.103   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.031   9.944   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.795  13.187   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       7.276   5.877   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      25.116  13.252   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       3.041   9.120   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      29.036  12.141   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      14.115   4.053   0.000  0.00  0.00           O+0
HETATM   79  S   UNK     0      29.664  18.006   0.000  0.00  0.00           S+0
HETATM   80  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   52                                                            
CONECT    6   53                                                            
CONECT    7   54                                                            
CONECT    8   55                                                            
CONECT    9   56                                                            
CONECT   10    1   31                                                       
CONECT   11   15   19                                                       
CONECT   12   16   28                                                       
CONECT   13   17   29                                                       
CONECT   14   18   32                                                       
CONECT   15   11   53                                                       
CONECT   16   12   52                                                       
CONECT   17   13   54                                                       
CONECT   18   14   55                                                       
CONECT   19   11   66                                                       
CONECT   20   30   40                                                       
CONECT   21   33   35                                                       
CONECT   22   34   36                                                       
CONECT   23   37   41                                                       
CONECT   24   42   43                                                       
CONECT   25   38   46                                                       
CONECT   26   39   47                                                       
CONECT   27   44   45                                                       
CONECT   28    2   12   31                                                  
CONECT   29    3   13   48                                                  
CONECT   30    4   20   51                                                  
CONECT   31   10   28   57                                                  
CONECT   32   14   33   67                                                  
CONECT   33   21   32   70                                                  
CONECT   34   22   35   67                                                  
CONECT   35   21   34   68                                                  
CONECT   36   22   37   69                                                  
CONECT   37   23   36   68                                                  
CONECT   38   25   41   69                                                  
CONECT   39   26   40   73                                                  
CONECT   40   20   39   76                                                  
CONECT   41   23   38   75                                                  
CONECT   42   24   48   71                                                  
CONECT   43   24   49   72                                                  
CONECT   44   27   55   70                                                  
CONECT   45   27   54   71                                                  
CONECT   46   25   53   77                                                  
CONECT   47   26   56   72                                                  
CONECT   48   29   42   74                                                  
CONECT   49   43   50   74                                                  
CONECT   50   49   56   58                                                  
CONECT   51   30   52   73                                                  
CONECT   52    5   16   51   59                                             
CONECT   53    6   15   46   75                                             
CONECT   54    7   17   45   78                                             
CONECT   55    8   18   44   78                                             
CONECT   56    9   47   50   76                                             
CONECT   57   31                                                            
CONECT   58   50                                                            
CONECT   59   52                                                            
CONECT   60   79                                                            
CONECT   61   79                                                            
CONECT   62   79                                                            
CONECT   63   80                                                            
CONECT   64   80                                                            
CONECT   65   80                                                            
CONECT   66   19   79                                                       
CONECT   67   32   34                                                       
CONECT   68   35   37                                                       
CONECT   69   36   38                                                       
CONECT   70   33   44                                                       
CONECT   71   42   45                                                       
CONECT   72   43   47                                                       
CONECT   73   39   51                                                       
CONECT   74   48   49                                                       
CONECT   75   41   53                                                       
CONECT   76   40   56                                                       
CONECT   77   46   80                                                       
CONECT   78   54   55                                                       
CONECT   79   60   61   62   66                                             
CONECT   80   63   64   65   77                                             
MASTER        0    0    0    0    0    0    0    0   80    0  180    0
END
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3D PDB for HMDB0036625 (45-Hydroxyhomoyessotoxin)

COMPND    HMDB0036625
HETATM    1  C1  UNL     1     -14.013   3.664  -0.268  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.926   3.466  -1.005  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.986   2.696  -2.254  1.00  0.00           C  
HETATM    4  O1  UNL     1     -13.417   3.459  -3.337  1.00  0.00           O  
HETATM    5  C4  UNL     1     -13.806   1.479  -2.077  1.00  0.00           C  
HETATM    6  C5  UNL     1     -14.901   1.336  -2.799  1.00  0.00           C  
HETATM    7  C6  UNL     1     -13.450   0.439  -1.129  1.00  0.00           C  
HETATM    8  C7  UNL     1     -12.362   0.548  -0.395  1.00  0.00           C  
HETATM    9  C8  UNL     1     -11.953  -0.489   0.592  1.00  0.00           C  
HETATM   10  C9  UNL     1     -11.660  -1.744  -0.205  1.00  0.00           C  
HETATM   11  O2  UNL     1     -13.034  -0.782   1.411  1.00  0.00           O  
HETATM   12  C10 UNL     1     -10.720  -0.097   1.329  1.00  0.00           C  
HETATM   13  O3  UNL     1      -9.712   0.168   0.411  1.00  0.00           O  
HETATM   14  C11 UNL     1      -8.959   1.299   0.719  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.731   1.263  -0.150  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.549   0.575   0.466  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.576   1.537   0.699  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.335   1.031   1.060  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.348   0.994  -0.056  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.110  -0.353  -0.675  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.020  -0.304  -1.470  1.00  0.00           O  
HETATM   22  C17 UNL     1      -0.845  -0.780  -1.051  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.311   0.232  -1.152  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.490  -0.507  -0.478  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.457   0.377  -0.329  1.00  0.00           O  
HETATM   26  C20 UNL     1       3.718   0.111  -0.056  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.330   1.360   0.628  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.796   0.964   0.846  1.00  0.00           C  
HETATM   29  O7  UNL     1       6.252   0.473  -0.345  1.00  0.00           O  
HETATM   30  C23 UNL     1       7.430  -0.203  -0.326  1.00  0.00           C  
HETATM   31  C24 UNL     1       8.519   0.476  -1.129  1.00  0.00           C  
HETATM   32  C25 UNL     1       9.855  -0.142  -0.887  1.00  0.00           C  
HETATM   33  O8  UNL     1      10.673   0.714  -0.197  1.00  0.00           O  
HETATM   34  C26 UNL     1      12.004   0.361  -0.145  1.00  0.00           C  
HETATM   35  C27 UNL     1      12.541   0.512   1.240  1.00  0.00           C  
HETATM   36  C28 UNL     1      12.850   1.049  -1.155  1.00  0.00           C  
HETATM   37  C29 UNL     1      12.903   2.517  -1.186  1.00  0.00           C  
HETATM   38  C30 UNL     1      13.395   3.180   0.049  1.00  0.00           C  
HETATM   39  O9  UNL     1      13.403   4.573  -0.228  1.00  0.00           O  
HETATM   40  S1  UNL     1      13.952   5.363   1.136  1.00  0.00           S  
HETATM   41  O10 UNL     1      13.629   4.488   2.337  1.00  0.00           O  
HETATM   42  O11 UNL     1      15.428   5.617   1.074  1.00  0.00           O  
HETATM   43  O12 UNL     1      13.101   6.826   1.258  1.00  0.00           O  
HETATM   44  C31 UNL     1      12.144  -1.148  -0.483  1.00  0.00           C  
HETATM   45  O13 UNL     1      13.388  -1.528   0.016  1.00  0.00           O  
HETATM   46  S2  UNL     1      14.438  -1.994  -1.209  1.00  0.00           S  
HETATM   47  O14 UNL     1      14.645  -3.486  -1.138  1.00  0.00           O  
HETATM   48  O15 UNL     1      13.928  -1.657  -2.564  1.00  0.00           O  
HETATM   49  O16 UNL     1      15.916  -1.259  -0.934  1.00  0.00           O  
HETATM   50  C32 UNL     1      11.102  -1.975   0.191  1.00  0.00           C  
HETATM   51  C33 UNL     1       9.701  -1.484  -0.203  1.00  0.00           C  
HETATM   52  O17 UNL     1       8.972  -1.447   0.957  1.00  0.00           O  
HETATM   53  C34 UNL     1       7.997  -0.486   1.033  1.00  0.00           C  
HETATM   54  C35 UNL     1       6.886  -1.028   1.906  1.00  0.00           C  
HETATM   55  C36 UNL     1       5.800  -0.015   1.978  1.00  0.00           C  
HETATM   56  O18 UNL     1       4.577  -0.648   2.065  1.00  0.00           O  
HETATM   57  C37 UNL     1       4.088  -1.030   0.790  1.00  0.00           C  
HETATM   58  C38 UNL     1       3.044  -2.060   1.056  1.00  0.00           C  
HETATM   59  C39 UNL     1       2.463  -2.728  -0.130  1.00  0.00           C  
HETATM   60  C40 UNL     1       1.795  -1.809  -1.135  1.00  0.00           C  
HETATM   61  C41 UNL     1       2.795  -1.660  -2.291  1.00  0.00           C  
HETATM   62  O19 UNL     1       0.735  -2.506  -1.624  1.00  0.00           O  
HETATM   63  C42 UNL     1      -0.381  -1.887  -2.013  1.00  0.00           C  
HETATM   64  C43 UNL     1      -0.348  -1.243  -3.381  1.00  0.00           C  
HETATM   65  C44 UNL     1      -1.515  -2.899  -2.055  1.00  0.00           C  
HETATM   66  C45 UNL     1      -1.909  -3.394  -0.703  1.00  0.00           C  
HETATM   67  C46 UNL     1      -3.248  -2.804  -0.357  1.00  0.00           C  
HETATM   68  C47 UNL     1      -4.013  -3.804   0.462  1.00  0.00           C  
HETATM   69  C48 UNL     1      -3.169  -1.476   0.318  1.00  0.00           C  
HETATM   70  O20 UNL     1      -4.418  -1.331   0.979  1.00  0.00           O  
HETATM   71  C49 UNL     1      -4.404  -0.254   1.824  1.00  0.00           C  
HETATM   72  C50 UNL     1      -5.680  -0.265   2.628  1.00  0.00           C  
HETATM   73  O21 UNL     1      -5.769   0.890   3.372  1.00  0.00           O  
HETATM   74  C51 UNL     1      -6.832  -0.309   1.614  1.00  0.00           C  
HETATM   75  C52 UNL     1      -6.925  -1.772   1.155  1.00  0.00           C  
HETATM   76  O22 UNL     1      -7.975  -0.051   2.328  1.00  0.00           O  
HETATM   77  C53 UNL     1      -8.477   1.222   2.156  1.00  0.00           C  
HETATM   78  C54 UNL     1      -9.666   1.384   3.078  1.00  0.00           C  
HETATM   79  C55 UNL     1     -10.882   1.044   2.260  1.00  0.00           C  
HETATM   80  C56 UNL     1     -11.994   1.742   2.396  1.00  0.00           C  
HETATM   81  H1  UNL     1     -14.943   3.253  -0.595  1.00  0.00           H  
HETATM   82  H2  UNL     1     -13.923   4.238   0.646  1.00  0.00           H  
HETATM   83  H3  UNL     1     -11.954   3.883  -0.686  1.00  0.00           H  
HETATM   84  H4  UNL     1     -11.948   2.328  -2.484  1.00  0.00           H  
HETATM   85  H5  UNL     1     -13.636   4.357  -2.967  1.00  0.00           H  
HETATM   86  H6  UNL     1     -15.177   2.099  -3.497  1.00  0.00           H  
HETATM   87  H7  UNL     1     -15.534   0.449  -2.698  1.00  0.00           H  
HETATM   88  H8  UNL     1     -14.081  -0.455  -1.007  1.00  0.00           H  
HETATM   89  H9  UNL     1     -11.724   1.409  -0.495  1.00  0.00           H  
HETATM   90  H10 UNL     1     -11.898  -2.619   0.441  1.00  0.00           H  
HETATM   91  H11 UNL     1     -12.360  -1.827  -1.074  1.00  0.00           H  
HETATM   92  H12 UNL     1     -10.632  -1.775  -0.581  1.00  0.00           H  
HETATM   93  H13 UNL     1     -12.855  -1.488   2.059  1.00  0.00           H  
HETATM   94  H14 UNL     1     -10.433  -0.978   1.976  1.00  0.00           H  
HETATM   95  H15 UNL     1      -9.549   2.225   0.557  1.00  0.00           H  
HETATM   96  H16 UNL     1      -8.042   0.818  -1.130  1.00  0.00           H  
HETATM   97  H17 UNL     1      -7.503   2.341  -0.404  1.00  0.00           H  
HETATM   98  H18 UNL     1      -6.122  -0.073  -0.359  1.00  0.00           H  
HETATM   99  H19 UNL     1      -3.934   1.794   1.799  1.00  0.00           H  
HETATM  100  H20 UNL     1      -3.651   1.701  -0.883  1.00  0.00           H  
HETATM  101  H21 UNL     1      -2.340   1.381   0.265  1.00  0.00           H  
HETATM  102  H22 UNL     1      -3.997  -0.523  -1.363  1.00  0.00           H  
HETATM  103  H23 UNL     1      -0.782  -1.199  -0.047  1.00  0.00           H  
HETATM  104  H24 UNL     1       0.571   0.405  -2.195  1.00  0.00           H  
HETATM  105  H25 UNL     1       0.117   1.129  -0.553  1.00  0.00           H  
HETATM  106  H26 UNL     1       1.042  -0.760   0.532  1.00  0.00           H  
HETATM  107  H27 UNL     1       4.315   0.096  -1.021  1.00  0.00           H  
HETATM  108  H28 UNL     1       3.871   1.525   1.604  1.00  0.00           H  
HETATM  109  H29 UNL     1       4.262   2.205  -0.074  1.00  0.00           H  
HETATM  110  H30 UNL     1       6.404   1.861   1.107  1.00  0.00           H  
HETATM  111  H31 UNL     1       7.248  -1.210  -0.808  1.00  0.00           H  
HETATM  112  H32 UNL     1       8.233   0.454  -2.214  1.00  0.00           H  
HETATM  113  H33 UNL     1       8.522   1.565  -0.868  1.00  0.00           H  
HETATM  114  H34 UNL     1      10.340  -0.352  -1.871  1.00  0.00           H  
HETATM  115  H35 UNL     1      12.581  -0.489   1.775  1.00  0.00           H  
HETATM  116  H36 UNL     1      11.871   1.109   1.923  1.00  0.00           H  
HETATM  117  H37 UNL     1      13.560   0.893   1.326  1.00  0.00           H  
HETATM  118  H38 UNL     1      13.923   0.670  -1.105  1.00  0.00           H  
HETATM  119  H39 UNL     1      12.554   0.708  -2.205  1.00  0.00           H  
HETATM  120  H40 UNL     1      11.951   2.988  -1.564  1.00  0.00           H  
HETATM  121  H41 UNL     1      13.654   2.795  -2.000  1.00  0.00           H  
HETATM  122  H42 UNL     1      12.701   3.001   0.900  1.00  0.00           H  
HETATM  123  H43 UNL     1      14.405   2.885   0.339  1.00  0.00           H  
HETATM  124  H44 UNL     1      12.167   6.611   0.978  1.00  0.00           H  
HETATM  125  H45 UNL     1      12.152  -1.229  -1.586  1.00  0.00           H  
HETATM  126  H46 UNL     1      16.442  -1.813  -0.281  1.00  0.00           H  
HETATM  127  H47 UNL     1      11.259  -1.948   1.277  1.00  0.00           H  
HETATM  128  H48 UNL     1      11.255  -3.019  -0.125  1.00  0.00           H  
HETATM  129  H49 UNL     1       9.329  -2.198  -0.962  1.00  0.00           H  
HETATM  130  H50 UNL     1       8.454   0.432   1.454  1.00  0.00           H  
HETATM  131  H51 UNL     1       7.320  -1.238   2.916  1.00  0.00           H  
HETATM  132  H52 UNL     1       6.585  -1.997   1.493  1.00  0.00           H  
HETATM  133  H53 UNL     1       5.936   0.576   2.926  1.00  0.00           H  
HETATM  134  H54 UNL     1       4.964  -1.578   0.330  1.00  0.00           H  
HETATM  135  H55 UNL     1       2.280  -1.722   1.816  1.00  0.00           H  
HETATM  136  H56 UNL     1       3.580  -2.886   1.623  1.00  0.00           H  
HETATM  137  H57 UNL     1       3.284  -3.331  -0.611  1.00  0.00           H  
HETATM  138  H58 UNL     1       1.751  -3.511   0.255  1.00  0.00           H  
HETATM  139  H59 UNL     1       2.514  -2.338  -3.153  1.00  0.00           H  
HETATM  140  H60 UNL     1       3.811  -2.027  -2.001  1.00  0.00           H  
HETATM  141  H61 UNL     1       2.793  -0.649  -2.711  1.00  0.00           H  
HETATM  142  H62 UNL     1      -0.778  -1.938  -4.153  1.00  0.00           H  
HETATM  143  H63 UNL     1      -0.993  -0.329  -3.424  1.00  0.00           H  
HETATM  144  H64 UNL     1       0.640  -0.952  -3.723  1.00  0.00           H  
HETATM  145  H65 UNL     1      -1.132  -3.742  -2.700  1.00  0.00           H  
HETATM  146  H66 UNL     1      -2.368  -2.469  -2.624  1.00  0.00           H  
HETATM  147  H67 UNL     1      -1.147  -3.228   0.083  1.00  0.00           H  
HETATM  148  H68 UNL     1      -2.042  -4.497  -0.771  1.00  0.00           H  
HETATM  149  H69 UNL     1      -3.806  -2.653  -1.320  1.00  0.00           H  
HETATM  150  H70 UNL     1      -3.870  -3.535   1.528  1.00  0.00           H  
HETATM  151  H71 UNL     1      -5.074  -3.773   0.168  1.00  0.00           H  
HETATM  152  H72 UNL     1      -3.630  -4.811   0.230  1.00  0.00           H  
HETATM  153  H73 UNL     1      -2.433  -1.408   1.129  1.00  0.00           H  
HETATM  154  H74 UNL     1      -3.503  -0.306   2.490  1.00  0.00           H  
HETATM  155  H75 UNL     1      -5.680  -1.194   3.223  1.00  0.00           H  
HETATM  156  H76 UNL     1      -5.799   0.656   4.326  1.00  0.00           H  
HETATM  157  H77 UNL     1      -6.527  -1.847   0.110  1.00  0.00           H  
HETATM  158  H78 UNL     1      -6.359  -2.446   1.797  1.00  0.00           H  
HETATM  159  H79 UNL     1      -7.971  -2.118   1.107  1.00  0.00           H  
HETATM  160  H80 UNL     1      -7.722   2.014   2.342  1.00  0.00           H  
HETATM  161  H81 UNL     1      -9.726   2.375   3.525  1.00  0.00           H  
HETATM  162  H82 UNL     1      -9.639   0.597   3.883  1.00  0.00           H  
HETATM  163  H83 UNL     1     -11.991   2.563   3.118  1.00  0.00           H  
HETATM  164  H84 UNL     1     -12.862   1.498   1.809  1.00  0.00           H  
CONECT    1    2    2   81   82
CONECT    2    3   83
CONECT    3    4    5   84
CONECT    4   85
CONECT    5    6    6    7
CONECT    6   86   87
CONECT    7    8    8   88
CONECT    8    9   89
CONECT    9   10   11   12
CONECT   10   90   91   92
CONECT   11   93
CONECT   12   13   79   94
CONECT   13   14
CONECT   14   15   77   95
CONECT   15   16   96   97
CONECT   16   17   74   98
CONECT   17   18
CONECT   18   19   71   99
CONECT   19   20  100  101
CONECT   20   21   69  102
CONECT   21   22
CONECT   22   23   63  103
CONECT   23   24  104  105
CONECT   24   25   60  106
CONECT   25   26
CONECT   26   27   57  107
CONECT   27   28  108  109
CONECT   28   29   55  110
CONECT   29   30
CONECT   30   31   53  111
CONECT   31   32  112  113
CONECT   32   33   51  114
CONECT   33   34
CONECT   34   35   36   44
CONECT   35  115  116  117
CONECT   36   37  118  119
CONECT   37   38  120  121
CONECT   38   39  122  123
CONECT   39   40
CONECT   40   41   41   42   42
CONECT   40   43
CONECT   43  124
CONECT   44   45   50  125
CONECT   45   46
CONECT   46   47   47   48   48
CONECT   46   49
CONECT   49  126
CONECT   50   51  127  128
CONECT   51   52  129
CONECT   52   53
CONECT   53   54  130
CONECT   54   55  131  132
CONECT   55   56  133
CONECT   56   57
CONECT   57   58  134
CONECT   58   59  135  136
CONECT   59   60  137  138
CONECT   60   61   62
CONECT   61  139  140  141
CONECT   62   63
CONECT   63   64   65
CONECT   64  142  143  144
CONECT   65   66  145  146
CONECT   66   67  147  148
CONECT   67   68   69  149
CONECT   68  150  151  152
CONECT   69   70  153
CONECT   70   71
CONECT   71   72  154
CONECT   72   73   74  155
CONECT   73  156
CONECT   74   75   76
CONECT   75  157  158  159
CONECT   76   77
CONECT   77   78  160
CONECT   78   79  161  162
CONECT   79   80   80
CONECT   80  163  164
END
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SMILES for HMDB0036625 (45-Hydroxyhomoyessotoxin)

CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)C(O)C=C
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INCHI for HMDB0036625 (45-Hydroxyhomoyessotoxin)

InChI=1S/C56H84O22S2/c1-10-31(57)28(2)12-16-52(5,59)51-30(4)20-40-39(73-51)26-47-56(9,76-40)50(58)49-43(72-47)24-42-48(74-49)29(3)13-17-54(7)45(71-42)27-44-55(8,78-54)18-14-32-33(70-44)21-35-34(67-32)22-36-37(68-35)23-41-38(69-36)25-46(77-80(63,64)65)53(6,75-41)15-11-19-66-79(60,61)62/h10,12,16,29,31-51,57-59H,1-2,4,11,13-15,17-27H2,3,5-9H3,(H,60,61,62)(H,63,64,65)/b16-12+
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Synonyms
ValueSource
{40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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
{40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulphooxy)propyl]-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
{40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulphooxy)propyl]-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
Chemical FormulaC56H84O22S2
Average Molecular Weight1173.383
Monoisotopic Molecular Weight1172.489565752
IUPAC Name{40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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{40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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 Number196309-97-4
SMILES
CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)C(O)C=C
InChI Identifier
InChI=1S/C56H84O22S2/c1-10-31(57)28(2)12-16-52(5,59)51-30(4)20-40-39(73-51)26-47-56(9,76-40)50(58)49-43(72-47)24-42-48(74-49)29(3)13-17-54(7)45(71-42)27-44-55(8,78-54)18-14-32-33(70-44)21-35-34(67-32)22-36-37(68-35)23-41-38(69-36)25-46(77-80(63,64)65)53(6,75-41)15-11-19-66-79(60,61)62/h10,12,16,29,31-51,57-59H,1-2,4,11,13-15,17-27H2,3,5-9H3,(H,60,61,62)(H,63,64,65)/b16-12+
InChI KeySAFIBVMKGBEOPD-FOWTUZBSSA-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 Solubility0.048 g/LALOGPS
logP0.32ALOGPS
logP-0.93ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area289.42 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity281.6 m³·mol⁻¹ChemAxon
Polarizability123.9 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]-371.18430932474
DeepCCS[M+Na]+345.20230932474
AllCCS[M+H]+328.632859911
AllCCS[M+H-H2O]+328.332859911
AllCCS[M+NH4]+328.932859911
AllCCS[M+Na]+329.032859911
AllCCS[M-H]-298.132859911
AllCCS[M+Na-2H]-304.132859911
AllCCS[M+HCOO]-310.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 10V, Positive-QTOFsplash10-0a4i-6900000010-6ad43248599adbf926102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 20V, Positive-QTOFsplash10-0a6v-9200010000-10f5dcc0e8d76d26cae32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 40V, Positive-QTOFsplash10-05mk-9300110000-f61d46ed1eeb564926e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 10V, Negative-QTOFsplash10-0ab9-1737020191-35a0c96a19b15cc9a0f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 20V, Negative-QTOFsplash10-08fu-8915202065-3fda3030b0eecb61a7db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 40V, Negative-QTOFsplash10-001j-0554393121-7f3f828d709503a5c1e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 10V, Positive-QTOFsplash10-05di-9700000000-b8b9a623870e821edbaf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 20V, Positive-QTOFsplash10-00fr-9300000001-9a86803440863e1c31c12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 40V, Positive-QTOFsplash10-0096-9100000001-eaf05036d498a7152c0f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 10V, Negative-QTOFsplash10-00di-2900000000-0a3c063345b95e88f8c62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 20V, Negative-QTOFsplash10-00dj-6900000000-077d84da347ac5f10d002021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 45-Hydroxyhomoyessotoxin 40V, Negative-QTOFsplash10-00kb-9500000410-1ee2810fd2ddd8ce130c2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB015542
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752019
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.. .