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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:55 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030458

Secondary Accession Numbers

HMDB30458

Metabolite Identification

Common Name

Islanditoxin

Description

Islanditoxin belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on Islanditoxin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061305142D          

 38 40  0  0  0  0            999 V2000
    9.1226   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577   -4.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007   -1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919   -0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141   -3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487   -1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316   -3.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6923   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -1.7828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.7833   -0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -0.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662   -2.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2795   -4.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227   -2.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359   -3.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -4.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7013   -4.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269   -1.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445   -2.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
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 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  2  0  0  0  0
M  END

HMDB0030458
     RDKit          3D
Islanditoxin
 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.9366   -3.0621   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -3.5234   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8219   -1.7875    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397    0.3953    1.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    1.6338    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    2.4533    2.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    2.2354   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    2.9348   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    3.3650   -2.5047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0393    1.1126   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9086    2.2010    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 69  1  0
M  END


  Mrv0541 05061305142D          

 38 40  0  0  0  0            999 V2000
    9.1226   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 24  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 18  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030458

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1\N=C(O)/CC(\N=C(O)\C2C(Cl)C(Cl)CN2C(=O)C(CO)\N=C(O)/C(CO)\N=C1/O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)29-16(10-32)22(36)30-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-15(8-18(34)27-14)12-6-4-3-5-7-12/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,35)(H,30,36)

> <INCHI_KEY>
AIUAVRQIJPKJTG-UHFFFAOYSA-N

> <FORMULA>
C24H31Cl2N5O7

> <MOLECULAR_WEIGHT>
572.438

> <EXACT_MASS>
571.160053785

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
55.4373404590327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17,18-dichloro-7-ethyl-1,5,8,11-tetrahydroxy-10,13-bis(hydroxymethyl)-3-phenyl-3H,4H,7H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-c]1,4,7,10,13-pentaazacyclohexadecan-14-one

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.6404967448224195

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.655565019297956

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.863888277780098

> <JCHEM_PKA_STRONGEST_BASIC>
6.023093229143347

> <JCHEM_POLAR_SURFACE_AREA>
191.12999999999997

> <JCHEM_REFRACTIVITY>
136.87960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,18-dichloro-7-ethyl-1,5,8,11-tetrahydroxy-10,13-bis(hydroxymethyl)-3-phenyl-3H,4H,7H,10H,13H,16H,17H,18H,18aH-pyrrolo[2,1-c]1,4,7,10,13-pentaazacyclohexadecan-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030458
     RDKit          3D
Islanditoxin
 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.9366   -3.0621   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -3.5234   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -2.5005   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -3.1961   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -2.8465    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -3.6498    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.5617    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.5902    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -1.3993   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -1.7611   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -2.5055   -1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -2.8863   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043   -2.5334    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -1.7875    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397    0.3953    1.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    1.6338    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    2.4533    2.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    2.2354   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    2.9348   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    3.3650   -2.5047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    4.1887   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    5.5832   -1.1147 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    4.4259    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    3.3616    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    3.3535   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    4.4524   -0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    2.1229   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    2.4314   -1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    2.6352   -2.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    1.8882    0.8155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    1.0472    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    1.1915    2.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -0.1540    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    0.0559    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393    1.1126   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -1.2652    1.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -2.2929    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -3.3527    2.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917   -3.1399   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -3.7830   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -2.0553   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251   -3.8820   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -4.4012   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -1.6638   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -4.0576    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -1.7626    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -1.0527    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.3127   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.4706   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -2.8002   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -3.4704   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846   -2.8363    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.5165    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    2.2010    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.5076   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    2.3038   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    4.0900    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    5.4326    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    4.3351    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423    1.2633   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    3.3782   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    1.6100   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    3.0493   -3.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    2.0948    3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.2488   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -0.8890    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261    0.2469    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088    1.9207    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -4.0903    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 14  9  1  0
 24 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 38 69  1  0
M  END

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      17.029  -3.120   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.625  -3.753   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.087   4.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.683   3.809   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.337   3.543   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.529   2.277   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.183   2.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.875  -1.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.004  -4.812   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.663  -6.551   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.201  -7.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.779   1.378   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.228  -3.482   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.375  -2.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.625  -0.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.413  -5.651   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.605  -6.917   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.279  -0.421   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.253  -2.333   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.663  -2.953   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.971  -3.486   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.259  -7.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.067  -2.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.759  -5.384   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       3.696  -3.328   0.000  0.00  0.00          Cl+0
HETATM   26 Cl   UNK     0       5.926  -0.828   0.000  0.00  0.00          Cl+0
HETATM   27  N   UNK     0      14.529  -1.321   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       9.221  -0.788   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      12.817  -5.018   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       9.855  -7.816   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       7.509  -4.485   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      14.067  -5.918   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.047  -9.082   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.433   1.111   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.721  -2.586   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.509  -8.083   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.317  -3.219   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.163  -4.752   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   14                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8   15   18                                                       
CONECT    9   13   31                                                       
CONECT   10   16   32                                                       
CONECT   11   17   33                                                       
CONECT   12    6    7   15                                                  
CONECT   13    9   19   25                                                  
CONECT   14    2   21   27                                                  
CONECT   15    8   12   28                                                  
CONECT   16   10   22   29                                                  
CONECT   17   11   24   30                                                  
CONECT   18    8   27   34                                                  
CONECT   19   13   20   26                                                  
CONECT   20   19   23   31                                                  
CONECT   21   14   29   35                                                  
CONECT   22   16   30   36                                                  
CONECT   23   20   28   37                                                  
CONECT   24   17   31   38                                                  
CONECT   25   13                                                            
CONECT   26   19                                                            
CONECT   27   14   18                                                       
CONECT   28   15   23                                                       
CONECT   29   16   21                                                       
CONECT   30   17   22                                                       
CONECT   31    9   20   24                                                  
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   18                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0030458
HETATM    1  C1  UNL     1      -3.937  -3.062  -1.091  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.545  -3.523  -0.863  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.672  -2.500  -0.110  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.391  -3.196  -0.026  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.666  -2.846   0.528  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.795  -3.650   0.503  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.782  -1.562   1.242  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.681  -0.590   0.427  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.829  -1.399  -0.127  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.923  -1.761  -1.446  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.988  -2.505  -1.933  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.978  -2.886  -1.042  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.904  -2.533   0.291  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.822  -1.787   0.738  1.00  0.00           C  
HETATM   15  N2  UNL     1       2.240   0.395   1.255  1.00  0.00           N  
HETATM   16  C13 UNL     1       2.311   1.634   1.037  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.928   2.453   2.027  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.783   2.235  -0.192  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.986   2.935  -0.868  1.00  0.00           C  
HETATM   20 CL1  UNL     1       2.498   3.365  -2.505  1.00  0.00          CL  
HETATM   21  C16 UNL     1       3.078   4.189  -0.047  1.00  0.00           C  
HETATM   22 CL2  UNL     1       3.467   5.583  -1.115  1.00  0.00          CL  
HETATM   23  C17 UNL     1       1.726   4.426   0.555  1.00  0.00           C  
HETATM   24  N3  UNL     1       0.913   3.362   0.009  1.00  0.00           N  
HETATM   25  C18 UNL     1      -0.465   3.354  -0.298  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.079   4.452  -0.461  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.286   2.123  -0.452  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.270   2.431  -1.572  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.442   2.635  -2.708  1.00  0.00           O  
HETATM   30  N4  UNL     1      -1.887   1.888   0.815  1.00  0.00           N  
HETATM   31  C21 UNL     1      -2.607   1.047   1.332  1.00  0.00           C  
HETATM   32  O5  UNL     1      -2.995   1.191   2.682  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.131  -0.154   0.649  1.00  0.00           C  
HETATM   34  C23 UNL     1      -4.668   0.056   0.624  1.00  0.00           C  
HETATM   35  O6  UNL     1      -5.039   1.113  -0.162  1.00  0.00           O  
HETATM   36  N5  UNL     1      -2.923  -1.265   1.494  1.00  0.00           N  
HETATM   37  C24 UNL     1      -2.292  -2.293   1.182  1.00  0.00           C  
HETATM   38  O7  UNL     1      -2.145  -3.353   2.115  1.00  0.00           O  
HETATM   39  H1  UNL     1      -4.492  -3.140  -0.122  1.00  0.00           H  
HETATM   40  H2  UNL     1      -4.387  -3.783  -1.826  1.00  0.00           H  
HETATM   41  H3  UNL     1      -3.953  -2.055  -1.502  1.00  0.00           H  
HETATM   42  H4  UNL     1      -2.025  -3.882  -1.756  1.00  0.00           H  
HETATM   43  H5  UNL     1      -2.594  -4.401  -0.155  1.00  0.00           H  
HETATM   44  H6  UNL     1      -1.520  -1.664  -0.772  1.00  0.00           H  
HETATM   45  H7  UNL     1       2.109  -4.058   1.380  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.380  -1.763   2.174  1.00  0.00           H  
HETATM   47  H9  UNL     1      -0.150  -1.053   1.467  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.088  -0.313  -0.432  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.160  -1.471  -2.145  1.00  0.00           H  
HETATM   50  H12 UNL     1       4.080  -2.800  -2.968  1.00  0.00           H  
HETATM   51  H13 UNL     1       5.843  -3.470  -1.348  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.685  -2.836   0.982  1.00  0.00           H  
HETATM   53  H15 UNL     1       3.779  -1.517   1.795  1.00  0.00           H  
HETATM   54  H16 UNL     1       3.909   2.201   2.202  1.00  0.00           H  
HETATM   55  H17 UNL     1       1.364   1.508  -0.917  1.00  0.00           H  
HETATM   56  H18 UNL     1       3.879   2.304  -0.813  1.00  0.00           H  
HETATM   57  H19 UNL     1       3.896   4.090   0.699  1.00  0.00           H  
HETATM   58  H20 UNL     1       1.331   5.433   0.255  1.00  0.00           H  
HETATM   59  H21 UNL     1       1.722   4.335   1.665  1.00  0.00           H  
HETATM   60  H22 UNL     1      -0.642   1.263  -0.785  1.00  0.00           H  
HETATM   61  H23 UNL     1      -2.782   3.378  -1.406  1.00  0.00           H  
HETATM   62  H24 UNL     1      -2.938   1.610  -1.818  1.00  0.00           H  
HETATM   63  H25 UNL     1      -1.922   3.049  -3.443  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.275   2.095   3.032  1.00  0.00           H  
HETATM   65  H27 UNL     1      -2.857  -0.249  -0.387  1.00  0.00           H  
HETATM   66  H28 UNL     1      -5.155  -0.889   0.346  1.00  0.00           H  
HETATM   67  H29 UNL     1      -4.926   0.247   1.702  1.00  0.00           H  
HETATM   68  H30 UNL     1      -5.309   1.921   0.350  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.823  -4.090   2.053  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   37   44
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   45
CONECT    7    8   46   47
CONECT    8    9   15   48
CONECT    9   10   10   14
CONECT   10   11   49
CONECT   11   12   12   50
CONECT   12   13   51
CONECT   13   14   14   52
CONECT   14   53
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   54
CONECT   18   19   24   55
CONECT   19   20   21   56
CONECT   21   22   23   57
CONECT   23   24   58   59
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   30   60
CONECT   28   29   61   62
CONECT   29   63
CONECT   30   31   31
CONECT   31   32   33
CONECT   32   64
CONECT   33   34   36   65
CONECT   34   35   66   67
CONECT   35   68
CONECT   36   37   37
CONECT   37   38
CONECT   38   69
END

HMDB0030458
     RDKit          3D
Islanditoxin
 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.9366   -3.0621   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -3.5234   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -2.5005   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -3.1961   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -2.8465    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -3.6498    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.5617    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.5902    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -1.3993   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -1.7611   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -2.5055   -1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -2.8863   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043   -2.5334    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -1.7875    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397    0.3953    1.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    1.6338    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    2.4533    2.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    2.2354   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    2.9348   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    3.3650   -2.5047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    4.1887   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    5.5832   -1.1147 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    4.4259    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    3.3616    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    3.3535   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    4.4524   -0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    2.1229   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    2.4314   -1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    2.6352   -2.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    1.8882    0.8155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    1.0472    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    1.1915    2.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -0.1540    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    0.0559    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393    1.1126   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -1.2652    1.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -2.2929    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -3.3527    2.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917   -3.1399   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -3.7830   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -2.0553   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251   -3.8820   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -4.4012   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -1.6638   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -4.0576    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -1.7626    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -1.0527    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.3127   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.4706   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -2.8002   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -3.4704   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846   -2.8363    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.5165    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    2.2010    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.5076   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    2.3038   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    4.0900    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    5.4326    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    4.3351    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423    1.2633   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    3.3782   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    1.6100   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    3.0493   -3.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    2.0948    3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.2488   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -0.8890    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261    0.2469    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088    1.9207    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -4.0903    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 14  9  1  0
 24 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 38 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyclic(3-phenyl-b-alanyl-a-aminobutyrylserylseryl-3,4-dichloroprolyl), 9ci	HMDB

Chemical Formula

C₂₄H₃₁Cl₂N₅O₇

Average Molecular Weight

572.438

Monoisotopic Molecular Weight

571.160053785

IUPAC Name

17,18-dichloro-7-ethyl-1,5,8,11-tetrahydroxy-10,13-bis(hydroxymethyl)-3-phenyl-3H,4H,7H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-c]1,4,7,10,13-pentaazacyclohexadecan-14-one

Traditional Name

17,18-dichloro-7-ethyl-1,5,8,11-tetrahydroxy-10,13-bis(hydroxymethyl)-3-phenyl-3H,4H,7H,10H,13H,16H,17H,18H,18aH-pyrrolo[2,1-c]1,4,7,10,13-pentaazacyclohexadecan-14-one

CAS Registry Number

10089-09-5

SMILES

CCC1\N=C(O)/CC(\N=C(O)\C2C(Cl)C(Cl)CN2C(=O)C(CO)\N=C(O)/C(CO)\N=C1/O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)29-16(10-32)22(36)30-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-15(8-18(34)27-14)12-6-4-3-5-7-12/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,35)(H,30,36)

InChI Key

AIUAVRQIJPKJTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Nitrogen mustard
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Alcohol
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl chloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030458)
Cytoplasm (HMDB: HMDB0030458)

Source

Endogenous

Endogenous (HMDB: HMDB0030458)

Exogenous

Food

Food (HMDB: HMDB0030458)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 - 251 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	0.9	ALOGPS
logP	0.64	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	6.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.88 m³·mol⁻¹	ChemAxon
Polarizability	55.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	229.635	30932474
DeepCCS	[M-H]-	227.24	30932474
DeepCCS	[M-2H]-	260.422	30932474
DeepCCS	[M+Na]+	235.548	30932474
AllCCS	[M+H]+	223.6	32859911
AllCCS	[M+H-H2O]+	222.3	32859911
AllCCS	[M+NH4]+	224.7	32859911
AllCCS	[M+Na]+	225.1	32859911
AllCCS	[M-H]-	216.6	32859911
AllCCS	[M+Na-2H]-	218.4	32859911
AllCCS	[M+HCOO]-	220.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Islanditoxin	CCC1\N=C(O)/CC(\N=C(O)\C2C(Cl)C(Cl)CN2C(=O)C(CO)\N=C(O)/C(CO)\N=C1/O)C1=CC=CC=C1	5559.2	Standard polar	33892256
Islanditoxin	CCC1\N=C(O)/CC(\N=C(O)\C2C(Cl)C(Cl)CN2C(=O)C(CO)\N=C(O)/C(CO)\N=C1/O)C1=CC=CC=C1	4000.6	Standard non polar	33892256
Islanditoxin	CCC1\N=C(O)/CC(\N=C(O)\C2C(Cl)C(Cl)CN2C(=O)C(CO)\N=C(O)/C(CO)\N=C1/O)C1=CC=CC=C1	4504.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Islanditoxin,1TMS,isomer #1	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O	4603.1	Semi standard non polar	33892256
Islanditoxin,1TMS,isomer #2	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O	4614.6	Semi standard non polar	33892256
Islanditoxin,1TMS,isomer #3	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO)/N=C/1O	4619.1	Semi standard non polar	33892256
Islanditoxin,1TMS,isomer #4	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O	4637.7	Semi standard non polar	33892256
Islanditoxin,1TMS,isomer #5	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O	4607.3	Semi standard non polar	33892256
Islanditoxin,1TMS,isomer #6	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C	4617.6	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #1	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O	4418.1	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #10	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O	4484.7	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #11	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O	4447.9	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #12	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C	4445.4	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #13	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO[Si](C)(C)C)/N=C/1O	4483.3	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #14	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O[Si](C)(C)C	4466.1	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #15	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O[Si](C)(C)C	4461.2	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #2	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO)/N=C/1O	4420.2	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #3	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O	4434.4	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #4	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O	4408.8	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #5	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C	4435.4	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #6	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO)/N=C/1O	4442.9	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #7	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O	4452.2	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #8	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O	4433.1	Semi standard non polar	33892256
Islanditoxin,2TMS,isomer #9	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C	4431.9	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #1	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO)/N=C/1O	4295.6	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #10	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O[Si](C)(C)C	4331.0	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #11	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O	4346.3	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #12	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O	4293.9	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #13	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C	4315.6	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #14	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO[Si](C)(C)C)/N=C/1O	4344.7	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #15	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O[Si](C)(C)C	4344.5	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #16	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O[Si](C)(C)C	4334.9	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #17	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O[Si](C)(C)C)C(CO[Si](C)(C)C)/N=C/1O	4352.7	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #18	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O[Si](C)(C)C	4367.5	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #19	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O[Si](C)(C)C	4326.2	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #2	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O	4331.6	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #20	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO[Si](C)(C)C)/N=C/1O[Si](C)(C)C	4371.5	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #3	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O	4295.4	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #4	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C	4330.6	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #5	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O	4328.9	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #6	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O	4276.4	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #7	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C	4311.6	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #8	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO[Si](C)(C)C)/N=C/1O	4329.1	Semi standard non polar	33892256
Islanditoxin,3TMS,isomer #9	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O[Si](C)(C)C	4347.1	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #1	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O	4279.0	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #10	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO[Si](C)(C)C)/N=C/1O[Si](C)(C)C	4299.8	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #11	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O[Si](C)(C)C)C(CO[Si](C)(C)C)/N=C/1O	4282.8	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #12	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O[Si](C)(C)C	4292.5	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #13	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O[Si](C)(C)C	4264.3	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #14	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO[Si](C)(C)C)/N=C/1O[Si](C)(C)C	4298.1	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #15	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O[Si](C)(C)C)C(CO[Si](C)(C)C)/N=C/1O[Si](C)(C)C	4305.2	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #2	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O	4226.9	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #3	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C	4263.5	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #4	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO[Si](C)(C)C)/N=C/1O	4279.0	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #5	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O[Si](C)(C)C	4301.5	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #6	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O[Si](C)(C)C	4278.7	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #7	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O[Si](C)(C)C)C(CO[Si](C)(C)C)/N=C/1O	4266.5	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #8	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O[Si](C)(C)C)C(CO)/N=C/1O[Si](C)(C)C	4288.3	Semi standard non polar	33892256
Islanditoxin,4TMS,isomer #9	CCC1/N=C(/O[Si](C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)/N=C(/O)C(CO[Si](C)(C)C)/N=C/1O[Si](C)(C)C	4257.0	Semi standard non polar	33892256
Islanditoxin,1TBDMS,isomer #1	CCC1/N=C(/O[Si](C)(C)C(C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O	4749.8	Semi standard non polar	33892256
Islanditoxin,1TBDMS,isomer #2	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C(C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O	4763.5	Semi standard non polar	33892256
Islanditoxin,1TBDMS,isomer #3	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C(C)(C)C)/N=C(/O)C(CO)/N=C/1O	4749.7	Semi standard non polar	33892256
Islanditoxin,1TBDMS,isomer #4	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C(C)(C)C)C(CO)/N=C/1O	4766.3	Semi standard non polar	33892256
Islanditoxin,1TBDMS,isomer #5	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C(C)(C)C)/N=C/1O	4735.4	Semi standard non polar	33892256
Islanditoxin,1TBDMS,isomer #6	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C(C)(C)C	4744.2	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #1	CCC1/N=C(/O[Si](C)(C)C(C)(C)C)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C(C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O	4747.6	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #10	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C(C)(C)C)/N=C(/O[Si](C)(C)C(C)(C)C)C(CO)/N=C/1O	4792.2	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #11	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C(C)(C)C)/N=C(/O)C(CO[Si](C)(C)C(C)(C)C)/N=C/1O	4757.1	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #12	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C(C)(C)C)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C(C)(C)C	4748.0	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #13	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)/N=C/1O	4791.0	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #14	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C(C)(C)C)C(CO)/N=C/1O[Si](C)(C)C(C)(C)C	4773.0	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #15	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C(C)(C)C)/N=C/1O[Si](C)(C)C(C)(C)C	4769.8	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #2	CCC1/N=C(/O[Si](C)(C)C(C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C(C)(C)C)/N=C(/O)C(CO)/N=C/1O	4734.6	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #3	CCC1/N=C(/O[Si](C)(C)C(C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C(C)(C)C)C(CO)/N=C/1O	4741.1	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #4	CCC1/N=C(/O[Si](C)(C)C(C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C(C)(C)C)/N=C/1O	4725.3	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #5	CCC1/N=C(/O[Si](C)(C)C(C)(C)C)CC(C2=CC=CC=C2)/N=C(\O)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C(C)(C)C	4744.9	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #6	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C(C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C(C)(C)C)/N=C(/O)C(CO)/N=C/1O	4754.5	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #7	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C(C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O[Si](C)(C)C(C)(C)C)C(CO)/N=C/1O	4769.7	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #8	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C(C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO[Si](C)(C)C(C)(C)C)/N=C/1O	4745.3	Semi standard non polar	33892256
Islanditoxin,2TBDMS,isomer #9	CCC1/N=C(/O)CC(C2=CC=CC=C2)/N=C(\O[Si](C)(C)C(C)(C)C)C2C(Cl)C(Cl)CN2C(=O)C(CO)/N=C(/O)C(CO)/N=C/1O[Si](C)(C)C(C)(C)C	4746.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gr-9200150000-8c7e87e14e08998135ca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (1 TMS) - 70eV, Positive	splash10-0c0r-9200013000-055f44bbd32fa5cf7ad4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS ("Islanditoxin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Islanditoxin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 10V, Positive-QTOF	splash10-0uk9-0000090000-a556caaf25e12e9e9dec	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 20V, Positive-QTOF	splash10-0udr-0121090000-45367dd2d40b7c00ae17	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 40V, Positive-QTOF	splash10-000i-4931000000-54a4578624bcc21d0024	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 10V, Negative-QTOF	splash10-0fkc-0000090000-57cdf386aa2f057f203c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 20V, Negative-QTOF	splash10-0ul0-2100590000-45e3457d4aa0fc7798c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 40V, Negative-QTOF	splash10-07i2-7952100000-6e5f7a659210755ae5e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 10V, Positive-QTOF	splash10-00di-0000090000-ae521c296d0eff6ae586	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 20V, Positive-QTOF	splash10-00di-0000090000-8ae132a11886e58d0e53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 40V, Positive-QTOF	splash10-024l-0000940000-7464f9f57a77f6ea69a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 10V, Negative-QTOF	splash10-00di-0000090000-e8d141921090e4d9adbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 20V, Negative-QTOF	splash10-00di-2000090000-8ee20dc66fea6fb90adb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Islanditoxin 40V, Negative-QTOF	splash10-004i-8000940000-10aad8dd60f742357915	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002327

KNApSAcK ID

C00054489

Chemspider ID

102758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyclochlorotine

METLIN ID

Not Available

PubChem Compound

114782

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Islanditoxin (HMDB0030458)

MOL for HMDB0030458 (Islanditoxin)

3D MOL for HMDB0030458 (Islanditoxin)

3D SDF for HMDB0030458 (Islanditoxin)

3D-SDF for HMDB0030458 (Islanditoxin)

PDB for HMDB0030458 (Islanditoxin)

3D PDB for HMDB0030458 (Islanditoxin)

SMILES for HMDB0030458 (Islanditoxin)

INCHI for HMDB0030458 (Islanditoxin)

Structure for HMDB0030458 (Islanditoxin)

3D Structure for HMDB0030458 (Islanditoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra