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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:35 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030076

Secondary Accession Numbers

HMDB30076

Metabolite Identification

Common Name

Cheirotoxol

Description

Cheirotoxol belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Based on a literature review a small amount of articles have been published on Cheirotoxol.

Structure

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


  Mrv0541 05061305212D          

 50 56  0  0  0  0            999 V2000
    3.4813   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -3.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -3.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -4.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -4.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -2.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 16  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 32  2  1  0  0  0  0
 32  7  1  0  0  0  0
 32 19  1  0  0  0  0
 33  8  1  0  0  0  0
 33 15  1  0  0  0  0
 33 20  1  0  0  0  0
 34  9  1  0  0  0  0
 34 12  1  0  0  0  0
 34 33  1  0  0  0  0
 35 10  1  0  0  0  0
 35 21  1  0  0  0  0
 35 32  1  0  0  0  0
 36 13  1  0  0  0  0
 37 15  1  0  0  0  0
 38 23  2  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 34  1  0  0  0  0
 45 35  1  0  0  0  0
 46 14  1  0  0  0  0
 46 23  1  0  0  0  0
 47 16  1  0  0  0  0
 47 30  1  0  0  0  0
 48 18  1  0  0  0  0
 48 30  1  0  0  0  0
 49 22  1  0  0  0  0
 49 31  1  0  0  0  0
 50 29  1  0  0  0  0
 50 31  1  0  0  0  0
M  END

HMDB0030076
     RDKit          3D
Cheirotoxol
104110  0  0  0  0  0  0  0  0999 V2000
    4.2960   -1.3797   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890   -0.5490   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -0.0898    0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    0.6118   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -0.1684   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    0.2167   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    0.5484   -1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    0.6490   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.6391   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -1.7058   -1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.3360   -3.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -0.4968   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -1.7616   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581   -1.7565    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175   -0.5454    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6608   -0.2559    2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6966   -0.7263    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8520   -1.1477    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9606   -0.4434    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8927   -1.1116    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0689   -0.6892    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2693   -2.2478    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0065   -2.3279    2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0274    0.5887   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229    1.0003   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    0.7127    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390    1.8077    1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    0.6400    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206    0.6952    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.3457    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470   -0.8347    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -1.9764    1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.9768    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    1.4434   -1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    2.6770   -1.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824    1.8661   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    2.6106   -1.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048    0.6192   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    0.8492    0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    0.7885   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2229   -0.1774    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5798   -1.5955   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657   -1.2804   -1.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2264    0.7181   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6053    0.6351   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6051   -2.4374   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7291    0.4862   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0669    3.8225   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50104  1  0
M  END


  Mrv0541 05061305212D          

 50 56  0  0  0  0            999 V2000
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   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0131   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2298   -2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -3.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5737   -2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8858   -3.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1055   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
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 47 30  1  0  0  0  0
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 49 22  1  0  0  0  0
 49 31  1  0  0  0  0
 50 29  1  0  0  0  0
 50 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030076

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3

> <INCHI_KEY>
PHMHHZLBZSMXTG-UHFFFAOYSA-N

> <FORMULA>
C35H54O15

> <MOLECULAR_WEIGHT>
714.7943

> <EXACT_MASS>
714.346271058

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
74.90729781968902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.9402716653333323

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.939905540308935

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182628625558157

> <JCHEM_PKA_STRONGEST_BASIC>
0.24213160687295876

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
170.18270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030076
     RDKit          3D
Cheirotoxol
104110  0  0  0  0  0  0  0  0999 V2000
    4.2960   -1.3797   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890   -0.5490   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -0.0898    0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    0.6118   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -0.1684   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    0.2167   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    0.5484   -1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    0.6490   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.6391   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -1.7058   -1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.3360   -3.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -0.4968   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -1.7616   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581   -1.7565    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175   -0.5454    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6608   -0.2559    2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6966   -0.7263    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8520   -1.1477    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9606   -0.4434    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8927   -1.1116    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0689   -0.6892    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2693   -2.2478    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0065   -2.3279    2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0274    0.5887   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229    1.0003   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    0.7127    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390    1.8077    1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    0.6400    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206    0.6952    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.3457    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470   -0.8347    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -1.9764    1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.9768    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    1.4434   -1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    2.6770   -1.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824    1.8661   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    2.6106   -1.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048    0.6192   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    0.8492    0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    0.7885   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2229   -0.1774    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244   -0.4970    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798   -1.5955   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657   -1.2804   -1.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2264    0.7181   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6053    0.6351   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7224    1.9274    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6823    1.6655    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2610    2.1686    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403    2.8765   -0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -2.4374   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -1.3271   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -0.9433   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -1.1529    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    1.3736    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    1.1155    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.5908   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -0.0798   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    0.7875   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    1.5474   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -2.7143   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.8002   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -2.1331   -3.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -0.1602   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -2.6550   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4845   -2.0779   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2678   -2.6316    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -2.0111    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7446   -0.0103    2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2968   -1.0407    3.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354    0.6898    2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5132   -1.4470   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1864    0.5079    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8278   -3.2857    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2877   -2.3187    2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3401    1.3393    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7291    0.4862   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886    0.2834   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534    2.0536   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488    2.6032    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    1.5937   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    1.7600    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.0969    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    1.2678    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    0.0766    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -2.5870    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -1.8868   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.0777    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    0.9582   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    3.3142   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    2.4982   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    2.1040   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479    0.3949   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    0.5860   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698   -0.9227    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6802   -1.7655   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164   -2.5653   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6433   -0.9216   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9375    0.8144   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8465   -0.2745    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2963    2.8229    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4091    1.0334    2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    2.7602    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    3.8225   -0.8152 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
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 17 18  1  0
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 22 23  1  0
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 33  6  1  0
 31  9  1  0
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  1 51  1  0
  1 52  1  0
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 50104  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       6.498  -2.714   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.330   5.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.398   4.257   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.850   5.071   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.626   2.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.882   4.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.351   1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.682   5.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.513  -5.068   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.715   6.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.491  -1.536   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.143   5.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.373   3.622   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.029  -5.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.205   6.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.552  -6.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.068  -7.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.000  -0.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.061  -5.881   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.477   0.818   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.007  -1.807   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.961   1.089   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.538  -4.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.520  -6.245   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.359   5.977   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.685   7.156   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.559  -7.965   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.591  -8.507   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.516  -0.901   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.577  -6.153   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.469   1.996   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.936   0.454   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.766   1.221   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.989   7.674   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.968  -0.088   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.022  -4.162   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.530  -3.256   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   32                                                            
CONECT    3    8   18                                                       
CONECT    4    7   20                                                       
CONECT    5    9   21                                                       
CONECT    6   10   19                                                       
CONECT    7    4   32                                                       
CONECT    8    3   33                                                       
CONECT    9    5   34                                                       
CONECT   10    6   35                                                       
CONECT   11   17   23                                                       
CONECT   12   18   34                                                       
CONECT   13   22   36                                                       
CONECT   14   17   46                                                       
CONECT   15   33   37                                                       
CONECT   16    1   29   47                                                  
CONECT   17   11   14   19                                                  
CONECT   18    3   12   48                                                  
CONECT   19    6   17   32                                                  
CONECT   20    4   21   33                                                  
CONECT   21    5   20   35                                                  
CONECT   22   13   24   49                                                  
CONECT   23   11   38   46                                                  
CONECT   24   22   25   39                                                  
CONECT   25   24   27   40                                                  
CONECT   26   28   29   41                                                  
CONECT   27   25   31   42                                                  
CONECT   28   26   30   43                                                  
CONECT   29   16   26   50                                                  
CONECT   30   28   47   48                                                  
CONECT   31   27   49   50                                                  
CONECT   32    2    7   19   35                                             
CONECT   33    8   15   20   34                                             
CONECT   34    9   12   33   44                                             
CONECT   35   10   21   32   45                                             
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   34                                                            
CONECT   45   35                                                            
CONECT   46   14   23                                                       
CONECT   47   16   30                                                       
CONECT   48   18   30                                                       
CONECT   49   22   31                                                       
CONECT   50   29   31                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

COMPND    HMDB0030076
HETATM    1  C1  UNL     1       4.296  -1.380  -1.568  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.489  -0.549  -0.347  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.366  -0.090   0.281  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.524   0.612  -0.519  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.491  -0.168  -0.990  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.233   0.217  -0.564  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.583   0.548  -1.789  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.061   0.649  -1.530  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.578  -0.639  -0.929  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.325  -1.706  -1.946  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.036  -1.336  -3.108  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.065  -0.497  -0.669  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.766  -1.762  -0.335  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.558  -1.757   0.946  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.417  -0.545   1.146  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.661  -0.256   2.619  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.697  -0.726   0.412  1.00  0.00           C  
HETATM   18  C15 UNL     1      -8.852  -1.148   1.255  1.00  0.00           C  
HETATM   19  C16 UNL     1      -9.961  -0.443   1.344  1.00  0.00           C  
HETATM   20  C17 UNL     1     -10.893  -1.112   2.235  1.00  0.00           C  
HETATM   21  O4  UNL     1     -12.069  -0.689   2.539  1.00  0.00           O  
HETATM   22  O5  UNL     1     -10.269  -2.248   2.665  1.00  0.00           O  
HETATM   23  C18 UNL     1      -9.006  -2.328   2.100  1.00  0.00           C  
HETATM   24  C19 UNL     1      -8.027   0.589  -0.254  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.623   1.000  -0.720  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.826   0.713   0.559  1.00  0.00           C  
HETATM   27  O6  UNL     1      -6.039   1.808   1.395  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.364   0.640   0.258  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.521   0.695   1.483  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.084   0.346   1.267  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.847  -0.835   0.375  1.00  0.00           C  
HETATM   32  O7  UNL     1      -2.267  -1.976   1.061  1.00  0.00           O  
HETATM   33  C26 UNL     1      -0.373  -0.977   0.154  1.00  0.00           C  
HETATM   34  C27 UNL     1       3.220   1.443  -1.516  1.00  0.00           C  
HETATM   35  O8  UNL     1       2.563   2.677  -1.745  1.00  0.00           O  
HETATM   36  C28 UNL     1       4.582   1.866  -0.933  1.00  0.00           C  
HETATM   37  O9  UNL     1       5.236   2.611  -1.909  1.00  0.00           O  
HETATM   38  C29 UNL     1       5.405   0.619  -0.659  1.00  0.00           C  
HETATM   39  O10 UNL     1       6.287   0.849   0.354  1.00  0.00           O  
HETATM   40  C30 UNL     1       7.634   0.788  -0.006  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.223  -0.177   0.783  1.00  0.00           O  
HETATM   42  C31 UNL     1       9.524  -0.497   0.461  1.00  0.00           C  
HETATM   43  C32 UNL     1       9.580  -1.595  -0.583  1.00  0.00           C  
HETATM   44  O12 UNL     1       8.966  -1.280  -1.766  1.00  0.00           O  
HETATM   45  C33 UNL     1      10.226   0.718  -0.080  1.00  0.00           C  
HETATM   46  O13 UNL     1      11.605   0.635  -0.046  1.00  0.00           O  
HETATM   47  C34 UNL     1       9.722   1.927   0.697  1.00  0.00           C  
HETATM   48  O14 UNL     1       9.682   1.665   2.060  1.00  0.00           O  
HETATM   49  C35 UNL     1       8.261   2.169   0.267  1.00  0.00           C  
HETATM   50  O15 UNL     1       8.340   2.877  -0.930  1.00  0.00           O  
HETATM   51  H1  UNL     1       4.605  -2.437  -1.375  1.00  0.00           H  
HETATM   52  H2  UNL     1       3.240  -1.327  -1.888  1.00  0.00           H  
HETATM   53  H3  UNL     1       4.901  -0.943  -2.396  1.00  0.00           H  
HETATM   54  H4  UNL     1       5.041  -1.153   0.455  1.00  0.00           H  
HETATM   55  H5  UNL     1       1.984   1.374   0.162  1.00  0.00           H  
HETATM   56  H6  UNL     1       0.250   1.115   0.075  1.00  0.00           H  
HETATM   57  H7  UNL     1      -0.262   1.591  -2.099  1.00  0.00           H  
HETATM   58  H8  UNL     1      -0.316  -0.080  -2.659  1.00  0.00           H  
HETATM   59  H9  UNL     1      -2.533   0.788  -2.541  1.00  0.00           H  
HETATM   60  H10 UNL     1      -2.245   1.547  -0.922  1.00  0.00           H  
HETATM   61  H11 UNL     1      -2.675  -2.714  -1.683  1.00  0.00           H  
HETATM   62  H12 UNL     1      -1.284  -1.800  -2.242  1.00  0.00           H  
HETATM   63  H13 UNL     1      -3.443  -2.133  -3.525  1.00  0.00           H  
HETATM   64  H14 UNL     1      -4.446  -0.160  -1.685  1.00  0.00           H  
HETATM   65  H15 UNL     1      -4.087  -2.655  -0.241  1.00  0.00           H  
HETATM   66  H16 UNL     1      -5.485  -2.078  -1.152  1.00  0.00           H  
HETATM   67  H17 UNL     1      -6.268  -2.632   0.880  1.00  0.00           H  
HETATM   68  H18 UNL     1      -4.908  -2.011   1.806  1.00  0.00           H  
HETATM   69  H19 UNL     1      -7.745  -0.010   2.730  1.00  0.00           H  
HETATM   70  H20 UNL     1      -6.297  -1.041   3.290  1.00  0.00           H  
HETATM   71  H21 UNL     1      -6.135   0.690   2.951  1.00  0.00           H  
HETATM   72  H22 UNL     1      -7.513  -1.447  -0.414  1.00  0.00           H  
HETATM   73  H23 UNL     1     -10.186   0.508   0.836  1.00  0.00           H  
HETATM   74  H24 UNL     1      -8.828  -3.286   1.557  1.00  0.00           H  
HETATM   75  H25 UNL     1      -8.288  -2.319   2.982  1.00  0.00           H  
HETATM   76  H26 UNL     1      -8.340   1.339   0.506  1.00  0.00           H  
HETATM   77  H27 UNL     1      -8.729   0.486  -1.090  1.00  0.00           H  
HETATM   78  H28 UNL     1      -6.389   0.283  -1.531  1.00  0.00           H  
HETATM   79  H29 UNL     1      -6.553   2.054  -0.986  1.00  0.00           H  
HETATM   80  H30 UNL     1      -6.149   2.603   0.820  1.00  0.00           H  
HETATM   81  H31 UNL     1      -4.153   1.594  -0.318  1.00  0.00           H  
HETATM   82  H32 UNL     1      -3.557   1.760   1.860  1.00  0.00           H  
HETATM   83  H33 UNL     1      -3.900   0.097   2.336  1.00  0.00           H  
HETATM   84  H34 UNL     1      -1.558   1.268   0.973  1.00  0.00           H  
HETATM   85  H35 UNL     1      -1.640   0.077   2.273  1.00  0.00           H  
HETATM   86  H36 UNL     1      -1.520  -2.587   1.290  1.00  0.00           H  
HETATM   87  H37 UNL     1      -0.080  -1.887  -0.411  1.00  0.00           H  
HETATM   88  H38 UNL     1       0.102  -1.078   1.159  1.00  0.00           H  
HETATM   89  H39 UNL     1       3.466   0.958  -2.484  1.00  0.00           H  
HETATM   90  H40 UNL     1       2.770   3.314  -1.043  1.00  0.00           H  
HETATM   91  H41 UNL     1       4.416   2.498  -0.065  1.00  0.00           H  
HETATM   92  H42 UNL     1       5.435   2.104  -2.716  1.00  0.00           H  
HETATM   93  H43 UNL     1       5.948   0.395  -1.590  1.00  0.00           H  
HETATM   94  H44 UNL     1       7.799   0.586  -1.075  1.00  0.00           H  
HETATM   95  H45 UNL     1      10.070  -0.923   1.345  1.00  0.00           H  
HETATM   96  H46 UNL     1      10.680  -1.766  -0.781  1.00  0.00           H  
HETATM   97  H47 UNL     1       9.216  -2.565  -0.134  1.00  0.00           H  
HETATM   98  H48 UNL     1       9.643  -0.922  -2.391  1.00  0.00           H  
HETATM   99  H49 UNL     1       9.938   0.814  -1.160  1.00  0.00           H  
HETATM  100  H50 UNL     1      11.847  -0.275   0.255  1.00  0.00           H  
HETATM  101  H51 UNL     1      10.296   2.823   0.432  1.00  0.00           H  
HETATM  102  H52 UNL     1      10.409   1.033   2.273  1.00  0.00           H  
HETATM  103  H53 UNL     1       7.699   2.760   0.984  1.00  0.00           H  
HETATM  104  H54 UNL     1       8.067   3.823  -0.815  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   38   54
CONECT    3    4
CONECT    4    5   34   55
CONECT    5    6
CONECT    6    7   33   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   12   31
CONECT   10   11   61   62
CONECT   11   63
CONECT   12   13   28   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   17   26
CONECT   16   69   70   71
CONECT   17   18   24   72
CONECT   18   19   19   23
CONECT   19   20   73
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   28
CONECT   27   80
CONECT   28   29   81
CONECT   29   30   82   83
CONECT   30   31   84   85
CONECT   31   32   33
CONECT   32   86
CONECT   33   87   88
CONECT   34   35   36   89
CONECT   35   90
CONECT   36   37   38   91
CONECT   37   92
CONECT   38   39   93
CONECT   39   40
CONECT   40   41   49   94
CONECT   41   42
CONECT   42   43   45   95
CONECT   43   44   96   97
CONECT   44   98
CONECT   45   46   47   99
CONECT   46  100
CONECT   47   48   49  101
CONECT   48  102
CONECT   49   50  103
CONECT   50  104
END

HMDB0030076
     RDKit          3D
Cheirotoxol
104110  0  0  0  0  0  0  0  0999 V2000
    4.2960   -1.3797   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890   -0.5490   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -0.0898    0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    0.6118   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -0.1684   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    0.2167   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    0.5484   -1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    0.6490   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.6391   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -1.7058   -1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.3360   -3.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -0.4968   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -1.7616   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581   -1.7565    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175   -0.5454    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6608   -0.2559    2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6966   -0.7263    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8520   -1.1477    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9606   -0.4434    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8927   -1.1116    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0689   -0.6892    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2693   -2.2478    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0065   -2.3279    2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0274    0.5887   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229    1.0003   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0390    1.8077    1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    0.6400    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206    0.6952    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.3457    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470   -0.8347    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -1.9764    1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.9768    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    1.4434   -1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    2.6770   -1.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824    1.8661   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    2.6106   -1.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048    0.6192   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    0.8492    0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    0.7885   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2229   -0.1774    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244   -0.4970    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798   -1.5955   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657   -1.2804   -1.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2264    0.7181   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6053    0.6351   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7224    1.9274    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6823    1.6655    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2610    2.1686    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403    2.8765   -0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2495    1.1155    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.5908   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -0.0798   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2446    1.5474   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8278   -3.2857    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7291    0.4862   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1488    2.6032    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    1.5937   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    1.7600    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5204   -2.5870    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1025   -1.0777    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    0.9582   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    3.3142   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    2.4982   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    2.1040   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479    0.3949   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    0.5860   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698   -0.9227    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6802   -1.7655   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164   -2.5653   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6433   -0.9216   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9375    0.8144   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8465   -0.2745    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2963    2.8229    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4091    1.0334    2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    2.7602    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    3.8225   -0.8152 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
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  6  7  1  0
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 15 17  1  0
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 20 21  2  0
 20 22  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₅

Average Molecular Weight

714.7943

Monoisotopic Molecular Weight

714.346271058

IUPAC Name

4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3

InChI Key

PHMHHZLBZSMXTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-hydroxysteroid
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB30076)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB30076)

Route of exposure

Enteral

Ingestion (HMDB: HMDB30076)

Source

Endogenous

Endogenous (HMDB: HMDB30076)

Animal

Animal (HMDB: HMDB30076)

Exogenous

Food

Food (HMDB: HMDB30076)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB30076)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB30076)

Lipid metabolism pathway (HMDB: HMDB30076)

Cellular process

Cell signaling (HMDB: HMDB30076)

Biochemical process

Lipid transport (HMDB: HMDB30076)

Role

Biological role

Membrane stabilizer (HMDB: HMDB30076)

Molecular messenger

Signaling molecule (HMDB: HMDB30076)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB30076)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	1.31 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.18 m³·mol⁻¹	ChemAxon
Polarizability	74.91 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	256.822	31661259
DarkChem	[M-H]-	246.412	31661259
DeepCCS	[M+H]+	255.653	30932474
DeepCCS	[M-H]-	253.804	30932474
DeepCCS	[M-2H]-	287.044	30932474
DeepCCS	[M+Na]+	261.27	30932474
AllCCS	[M+H]+	254.1	32859911
AllCCS	[M+H-H2O]+	253.9	32859911
AllCCS	[M+NH4]+	254.2	32859911
AllCCS	[M+Na]+	254.2	32859911
AllCCS	[M-H]-	243.2	32859911
AllCCS	[M+Na-2H]-	247.1	32859911
AllCCS	[M+HCOO]-	251.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.0 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6298 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.6 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	268.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2473.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	175.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	144.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	131.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	379.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	487.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	547.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	879.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	380.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1279.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	311.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	428.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	316.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	223.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cheirotoxol	CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	3807.5	Standard polar	33892256
Cheirotoxol	CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	5174.3	Standard non polar	33892256
Cheirotoxol	CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	6094.6	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 - Cheirotoxol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cheirotoxol GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	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 - Cheirotoxol 10V, Positive-QTOF	splash10-000j-0006259000-a7b30ac2361b0196558e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cheirotoxol 20V, Positive-QTOF	splash10-000i-0209362000-e4ca59f6370eea4f352d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cheirotoxol 40V, Positive-QTOF	splash10-052s-0629730000-4487a240c560df0afedf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cheirotoxol 10V, Negative-QTOF	splash10-06sa-0225469500-50557ffed7b2469c1502	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cheirotoxol 20V, Negative-QTOF	splash10-0a7r-1309674000-9ccee70020885b759d43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cheirotoxol 40V, Negative-QTOF	splash10-0a4i-2307920000-a5551cc7673530425e94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cheirotoxol 10V, Negative-QTOF	splash10-03di-0000022900-94c89cada72672a0dd6f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cheirotoxol 20V, Negative-QTOF	splash10-08fr-6445569800-a5233484026ce8c92630	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cheirotoxol 40V, Negative-QTOF	splash10-05gj-4905860000-f6eaa4cb17dce20068ae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cheirotoxol 10V, Positive-QTOF	splash10-014j-0002129700-bb21730ac5158187c6c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cheirotoxol 20V, Positive-QTOF	splash10-05ts-0219225200-9f7661242db3f2e924ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cheirotoxol 40V, Positive-QTOF	splash10-03dj-4892120100-d783bf96d779f8338b69	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB002447

KNApSAcK ID

Not Available

Chemspider ID

3469618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4262075

PDB ID

Not Available

ChEBI ID

187678

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cheirotoxol (HMDB0030076)

MOL for HMDB0030076 (Cheirotoxol)

3D MOL for HMDB0030076 (Cheirotoxol)

3D SDF for HMDB0030076 (Cheirotoxol)

3D-SDF for HMDB0030076 (Cheirotoxol)

PDB for HMDB0030076 (Cheirotoxol)

3D PDB for HMDB0030076 (Cheirotoxol)

SMILES for HMDB0030076 (Cheirotoxol)

INCHI for HMDB0030076 (Cheirotoxol)

Structure for HMDB0030076 (Cheirotoxol)

3D Structure for HMDB0030076 (Cheirotoxol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra