Hmdb loader

Showing metabocard for Pengitoxin (HMDB0256225)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:33:03 UTC
Update Date2021-09-26 23:11:44 UTC
HMDB IDHMDB0256225
Secondary Accession NumbersNone
Metabolite Identification
Common NamePengitoxin
DescriptionPengitoxin, also known as pentagit, 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 very few articles have been published on Pengitoxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pengitoxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pengitoxin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256225 (Pengitoxin)

  Mrv1652309112118332D          

 70 77  0  0  0  0            999 V2000
    9.9511   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0784   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981   -3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860   -3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3299   -4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 68 70  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256225 (Pengitoxin)

HMDB0256225
     RDKit          3D
Pengitoxin
144151  0  0  0  0  0  0  0  0999 V2000
   10.2402    2.3483   -2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    1.2058   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4266    0.1908   -2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475    1.1673   -0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0357   -0.0096    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378    0.2532    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542   -1.0730    1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -1.2105    0.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -1.7774    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -2.5069   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -3.8797   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -1.6804   -1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -1.9179   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -1.2025   -1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -0.4998   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -1.2449   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -2.6160   -2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.5337   -3.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.7194   -3.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.5131   -1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    1.0875   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.1588   -2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.7221   -2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7684    0.8410   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8813    2.9792    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    1.6864    0.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -1.4162    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -0.6408    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.1464   -0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    1.4714    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    2.3212   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.0480    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3299   -2.0977    1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5726   -1.7711    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7152   -1.5283    3.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -0.6625    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8685    0.3014    1.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864    0.6205    1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9343    1.6393    2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8509    0.0780    0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729    3.1094   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2865    2.7927   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8372    1.9552   -3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535   -0.7808   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5598    0.6628    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062    1.0062    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   -1.2284    2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -2.2945    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3214   -4.4597    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -4.0691    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -3.0272   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0256225 (Pengitoxin)

  Mrv1652309112118332D          

 70 77  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0256225

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(OC(C)=O)C1OC1CC(OC(C)=O)C(OC2CC(OC(C)=O)C(OC(C)=O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC(C)=O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C51H74O19/c1-24-46(67-31(8)56)37(63-27(4)52)20-43(61-24)69-48-26(3)62-44(21-39(48)65-29(6)54)70-47-25(2)60-42(19-38(47)64-28(5)53)68-34-13-15-49(9)33(18-34)11-12-36-35(49)14-16-50(10)45(32-17-41(57)59-23-32)40(66-30(7)55)22-51(36,50)58/h17,24-26,33-40,42-48,58H,11-16,18-23H2,1-10H3

> <INCHI_KEY>
JDYLJSDIEBHXPO-UHFFFAOYSA-N

> <FORMULA>
C51H74O19

> <MOLECULAR_WEIGHT>
991.134

> <EXACT_MASS>
990.482430163

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
107.16462351700409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[4-(acetyloxy)-5-{[4-(acetyloxy)-5-{[4,5-bis(acetyloxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.421559987666667

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.077560816873824

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.819477333938876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.203886689169476

> <JCHEM_POLAR_SURFACE_AREA>
233.40999999999994

> <JCHEM_REFRACTIVITY>
239.0237

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4-(acetyloxy)-5-{[4-(acetyloxy)-5-{[4,5-bis(acetyloxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256225 (Pengitoxin)

HMDB0256225
     RDKit          3D
Pengitoxin
144151  0  0  0  0  0  0  0  0999 V2000
   10.2402    2.3483   -2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    1.2058   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4266    0.1908   -2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475    1.1673   -0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0357   -0.0096    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378    0.2532    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542   -1.0730    1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -1.2105    0.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -1.7774    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -2.5069   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -3.8797   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -1.6804   -1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -1.9179   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -1.2025   -1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -0.4998   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -1.2449   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -2.6160   -2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.5337   -3.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.7194   -3.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.5131   -1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    1.0875   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.1588   -2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.7221   -2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.2515   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -1.2342   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994    1.0230   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    0.5318    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468    0.8660    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3630    0.1007    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967    0.6567   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2483    0.4496   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3530    1.3162   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8123    0.7490    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3265    1.8737    1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8783   -0.2295    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2096    0.1631   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8752    1.2689   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2529    1.1249   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1336    2.0061   -0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3745   -0.1885   -0.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1750   -0.8394   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7403   -1.3651    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2566   -1.0879    2.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2309   -1.9220    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8089   -1.6951    4.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6653   -2.9306    2.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2380   -1.4929    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7689   -0.0496    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954    0.2684    2.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    1.2690   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    1.5359   -2.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.8410   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    1.6599   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    2.1054    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    2.9792    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    1.6864    0.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -1.4162    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -0.6408    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.1464   -0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    1.4714    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    2.3212   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.0480    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3299   -2.0977    1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5726   -1.7711    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7152   -1.5283    3.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -0.6625    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8685    0.3014    1.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864    0.6205    1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9343    1.6393    2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8509    0.0780    0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729    3.1094   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2865    2.7927   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8372    1.9552   -3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535   -0.7808   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5598    0.6628    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062    1.0062    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   -1.2284    2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -2.2945    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8193   -2.6009   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -4.4410   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214   -4.4597    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -4.0691    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -3.0272   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.5496   -3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -1.1099   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -2.9768   -3.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -2.6946   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -3.3586   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.1656   -3.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    1.9597   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.8485   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    0.2995   -3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    0.3623   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    1.8391   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002   -1.6095   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -1.8432   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -1.5710   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    2.0606   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -0.5435    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    1.1807    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184    0.5335    2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    1.9386    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -0.9560    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0348    1.8026   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5674   -0.5783   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1117    0.9012   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9259    2.3247   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1520    1.3784   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4720    2.2467    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4904    2.7702    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1999    1.6605    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5000   -0.7866   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5797    2.2679    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7473   -1.1539   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2773   -1.7367   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2136   -2.2650    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2733   -0.6967    4.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6272   -2.4480    4.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0079   -1.8784    5.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9152   -2.0972    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935   -2.0002    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6760    0.4737    2.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    0.7943    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    2.3837   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    1.4432   -3.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    2.5562   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    0.6282   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    2.3816    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    3.5957    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    3.6687    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -2.2510    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -0.6893    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -0.1628    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    2.6712   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.1844   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062    1.7237   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2234   -2.6712    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993   -0.8463    3.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667   -1.0859    3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9968   -2.4561    3.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076   -1.0539    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4122    1.1277    3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2365    2.4555    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7530    2.0989    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 24 26  1  0
 26 27  1  0
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 33 35  1  0
 35 36  1  0
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 48 49  1  0
 26 50  1  0
 19 51  1  0
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 13 57  1  0
 57 58  1  0
 58 59  1  0
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 11 81  1  0
 11 82  1  0
 13 83  1  0
 15 84  1  0
 16 85  1  0
 17 86  1  0
 17 87  1  0
 17 88  1  0
 19 89  1  0
 21 90  1  0
 22 91  1  0
 22 92  1  0
 23 93  1  0
 23 94  1  0
 25 95  1  0
 25 96  1  0
 25 97  1  0
 26 98  1  0
 27 99  1  0
 27100  1  0
 28101  1  0
 28102  1  0
 29103  1  0
 30104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 34109  1  0
 34110  1  0
 34111  1  0
 35112  1  0
 37113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
 45117  1  0
 45118  1  0
 45119  1  0
 47120  1  0
 47121  1  0
 49122  1  0
 50123  1  0
 50124  1  0
 51125  1  0
 51126  1  0
 52127  1  0
 55128  1  0
 55129  1  0
 55130  1  0
 57131  1  0
 57132  1  0
 58133  1  0
 61134  1  0
 61135  1  0
 61136  1  0
 64137  1  0
 65138  1  0
 65139  1  0
 65140  1  0
 66141  1  0
 69142  1  0
 69143  1  0
 69144  1  0
M  END
Download

PDB for HMDB0256225 (Pengitoxin)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.776   3.254   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.673   3.777   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.953   4.247   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.490  -5.117   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.006  -4.846   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.967  -6.565   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      19.045  -3.126   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.038  -4.303   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.554  -4.032   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.077  -2.584   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.084  -1.407   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      19.568  -1.678   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      21.607   0.042   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      23.593  -2.313   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      24.116  -0.864   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.123   0.313   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.647   1.761   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.162   2.032   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.155   0.855   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      25.632  -0.593   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      27.671   1.126   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      25.686   3.481   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      24.693   4.658   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      23.177   4.387   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      25.216   6.106   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      22.654   2.939   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      21.138   2.667   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      20.615   1.219   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      20.145   3.845   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      22.546  -5.210   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      22.023  -6.658   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      20.507  -6.929   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      23.016  -7.835   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18   38                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25   37                                             
CONECT   22   21   17   23   36                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   22                                                            
CONECT   37   21                                                            
CONECT   38   12                                                            
CONECT   39    4   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    3   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   67                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48                                                            
CONECT   51   47   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   63                                                  
CONECT   55   54   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   52                                                       
CONECT   58   56                                                            
CONECT   59   55   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   54   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   46   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  154    0
END
Download

3D PDB for HMDB0256225 (Pengitoxin)

COMPND    HMDB0256225
HETATM    1  C1  UNL     1      10.240   2.348  -2.590  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.999   1.206  -1.693  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.427   0.191  -2.223  1.00  0.00           O  
HETATM    4  O2  UNL     1      10.347   1.167  -0.330  1.00  0.00           O  
HETATM    5  C3  UNL     1      10.036  -0.010   0.350  1.00  0.00           C  
HETATM    6  C4  UNL     1       9.038   0.253   1.503  1.00  0.00           C  
HETATM    7  C5  UNL     1       8.354  -1.073   1.724  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.416  -1.210   0.765  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.212  -1.777   0.988  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.811  -2.507  -0.275  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.384  -3.880  -0.014  1.00  0.00           C  
HETATM   12  O4  UNL     1       5.025  -1.680  -1.066  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.611  -1.918  -0.505  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.925  -1.202  -1.278  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.248  -0.500  -2.050  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.836  -1.245  -2.402  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.200  -2.616  -2.839  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.423  -0.534  -3.558  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.127   0.719  -3.131  1.00  0.00           C  
HETATM   20  O7  UNL     1      -0.805   0.513  -1.966  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.079   1.088  -1.888  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.038   0.159  -2.705  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.416   0.722  -2.370  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.735   0.251  -0.967  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.550  -1.234  -0.967  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.799   1.023  -0.039  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.996   0.532   1.382  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.447   0.866   1.793  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.363   0.101   0.839  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.097   0.657  -0.524  1.00  0.00           C  
HETATM   31  C24 UNL     1      -7.248   0.450  -1.410  1.00  0.00           C  
HETATM   32  C25 UNL     1      -8.353   1.316  -0.802  1.00  0.00           C  
HETATM   33  C26 UNL     1      -8.812   0.749   0.525  1.00  0.00           C  
HETATM   34  C27 UNL     1      -9.327   1.874   1.385  1.00  0.00           C  
HETATM   35  C28 UNL     1      -9.878  -0.230   0.185  1.00  0.00           C  
HETATM   36  C29 UNL     1     -11.210   0.163  -0.154  1.00  0.00           C  
HETATM   37  C30 UNL     1     -11.875   1.269  -0.064  1.00  0.00           C  
HETATM   38  C31 UNL     1     -13.253   1.125  -0.567  1.00  0.00           C  
HETATM   39  O8  UNL     1     -14.134   2.006  -0.620  1.00  0.00           O  
HETATM   40  O9  UNL     1     -13.375  -0.189  -0.980  1.00  0.00           O  
HETATM   41  C32 UNL     1     -12.175  -0.839  -0.781  1.00  0.00           C  
HETATM   42  C33 UNL     1      -9.740  -1.365   1.168  1.00  0.00           C  
HETATM   43  O10 UNL     1     -10.257  -1.088   2.435  1.00  0.00           O  
HETATM   44  C34 UNL     1     -11.231  -1.922   2.946  1.00  0.00           C  
HETATM   45  C35 UNL     1     -11.809  -1.695   4.277  1.00  0.00           C  
HETATM   46  O11 UNL     1     -11.665  -2.931   2.268  1.00  0.00           O  
HETATM   47  C36 UNL     1      -8.238  -1.493   1.190  1.00  0.00           C  
HETATM   48  C37 UNL     1      -7.769  -0.050   1.260  1.00  0.00           C  
HETATM   49  O12 UNL     1      -7.795   0.268   2.635  1.00  0.00           O  
HETATM   50  C38 UNL     1      -2.442   1.269  -0.503  1.00  0.00           C  
HETATM   51  C39 UNL     1       1.146   1.536  -2.828  1.00  0.00           C  
HETATM   52  C40 UNL     1       1.768   0.841  -1.662  1.00  0.00           C  
HETATM   53  O13 UNL     1       2.545   1.660  -0.852  1.00  0.00           O  
HETATM   54  C41 UNL     1       2.129   2.105   0.409  1.00  0.00           C  
HETATM   55  C42 UNL     1       2.881   2.979   1.318  1.00  0.00           C  
HETATM   56  O14 UNL     1       0.970   1.686   0.768  1.00  0.00           O  
HETATM   57  C43 UNL     1       3.817  -1.416   0.902  1.00  0.00           C  
HETATM   58  C44 UNL     1       5.104  -0.641   1.043  1.00  0.00           C  
HETATM   59  O15 UNL     1       5.295   0.146  -0.096  1.00  0.00           O  
HETATM   60  C45 UNL     1       5.661   1.471   0.023  1.00  0.00           C  
HETATM   61  C46 UNL     1       5.852   2.321  -1.212  1.00  0.00           C  
HETATM   62  O16 UNL     1       5.855   2.048   1.121  1.00  0.00           O  
HETATM   63  O17 UNL     1       9.330  -2.098   1.454  1.00  0.00           O  
HETATM   64  C47 UNL     1      10.573  -1.771   1.906  1.00  0.00           C  
HETATM   65  C48 UNL     1      10.715  -1.528   3.367  1.00  0.00           C  
HETATM   66  C49 UNL     1      11.216  -0.663   1.043  1.00  0.00           C  
HETATM   67  O18 UNL     1      11.869   0.301   1.833  1.00  0.00           O  
HETATM   68  C50 UNL     1      13.186   0.621   1.564  1.00  0.00           C  
HETATM   69  C51 UNL     1      13.934   1.639   2.368  1.00  0.00           C  
HETATM   70  O19 UNL     1      13.851   0.078   0.621  1.00  0.00           O  
HETATM   71  H1  UNL     1      10.873   3.109  -2.082  1.00  0.00           H  
HETATM   72  H2  UNL     1       9.287   2.793  -2.969  1.00  0.00           H  
HETATM   73  H3  UNL     1      10.837   1.955  -3.452  1.00  0.00           H  
HETATM   74  H4  UNL     1       9.553  -0.781  -0.286  1.00  0.00           H  
HETATM   75  H5  UNL     1       9.560   0.663   2.369  1.00  0.00           H  
HETATM   76  H6  UNL     1       8.306   1.006   1.155  1.00  0.00           H  
HETATM   77  H7  UNL     1       8.079  -1.228   2.757  1.00  0.00           H  
HETATM   78  H8  UNL     1       6.025  -2.295   1.905  1.00  0.00           H  
HETATM   79  H9  UNL     1       6.819  -2.601  -0.851  1.00  0.00           H  
HETATM   80  H10 UNL     1       5.050  -4.441  -0.929  1.00  0.00           H  
HETATM   81  H11 UNL     1       6.321  -4.460   0.295  1.00  0.00           H  
HETATM   82  H12 UNL     1       4.690  -4.069   0.804  1.00  0.00           H  
HETATM   83  H13 UNL     1       3.678  -3.027  -0.562  1.00  0.00           H  
HETATM   84  H14 UNL     1       2.596  -0.550  -3.130  1.00  0.00           H  
HETATM   85  H15 UNL     1       0.157  -1.110  -1.626  1.00  0.00           H  
HETATM   86  H16 UNL     1       0.536  -2.977  -3.696  1.00  0.00           H  
HETATM   87  H17 UNL     1       2.231  -2.695  -3.249  1.00  0.00           H  
HETATM   88  H18 UNL     1       1.011  -3.359  -2.044  1.00  0.00           H  
HETATM   89  H19 UNL     1      -0.652   1.166  -3.961  1.00  0.00           H  
HETATM   90  H20 UNL     1      -2.086   1.960  -2.550  1.00  0.00           H  
HETATM   91  H21 UNL     1      -2.954  -0.848  -2.371  1.00  0.00           H  
HETATM   92  H22 UNL     1      -2.830   0.299  -3.741  1.00  0.00           H  
HETATM   93  H23 UNL     1      -5.102   0.362  -3.143  1.00  0.00           H  
HETATM   94  H24 UNL     1      -4.424   1.839  -2.425  1.00  0.00           H  
HETATM   95  H25 UNL     1      -3.600  -1.609  -0.616  1.00  0.00           H  
HETATM   96  H26 UNL     1      -5.342  -1.843  -0.505  1.00  0.00           H  
HETATM   97  H27 UNL     1      -4.642  -1.571  -2.077  1.00  0.00           H  
HETATM   98  H28 UNL     1      -4.318   2.061  -0.007  1.00  0.00           H  
HETATM   99  H29 UNL     1      -3.797  -0.543   1.503  1.00  0.00           H  
HETATM  100  H30 UNL     1      -3.361   1.181   2.038  1.00  0.00           H  
HETATM  101  H31 UNL     1      -5.618   0.534   2.840  1.00  0.00           H  
HETATM  102  H32 UNL     1      -5.616   1.939   1.629  1.00  0.00           H  
HETATM  103  H33 UNL     1      -5.926  -0.956   0.906  1.00  0.00           H  
HETATM  104  H34 UNL     1      -6.035   1.803  -0.370  1.00  0.00           H  
HETATM  105  H35 UNL     1      -7.567  -0.578  -1.604  1.00  0.00           H  
HETATM  106  H36 UNL     1      -7.112   0.901  -2.440  1.00  0.00           H  
HETATM  107  H37 UNL     1      -7.926   2.325  -0.688  1.00  0.00           H  
HETATM  108  H38 UNL     1      -9.152   1.378  -1.567  1.00  0.00           H  
HETATM  109  H39 UNL     1      -8.472   2.247   2.068  1.00  0.00           H  
HETATM  110  H40 UNL     1      -9.490   2.770   0.751  1.00  0.00           H  
HETATM  111  H41 UNL     1     -10.200   1.661   1.985  1.00  0.00           H  
HETATM  112  H42 UNL     1      -9.500  -0.787  -0.816  1.00  0.00           H  
HETATM  113  H43 UNL     1     -11.580   2.268   0.309  1.00  0.00           H  
HETATM  114  H44 UNL     1     -11.747  -1.154  -1.782  1.00  0.00           H  
HETATM  115  H45 UNL     1     -12.277  -1.737  -0.164  1.00  0.00           H  
HETATM  116  H46 UNL     1     -10.214  -2.265   0.709  1.00  0.00           H  
HETATM  117  H47 UNL     1     -12.273  -0.697   4.399  1.00  0.00           H  
HETATM  118  H48 UNL     1     -12.627  -2.448   4.496  1.00  0.00           H  
HETATM  119  H49 UNL     1     -11.008  -1.878   5.022  1.00  0.00           H  
HETATM  120  H50 UNL     1      -7.915  -2.097   2.079  1.00  0.00           H  
HETATM  121  H51 UNL     1      -7.893  -2.000   0.263  1.00  0.00           H  
HETATM  122  H52 UNL     1      -8.676   0.474   2.985  1.00  0.00           H  
HETATM  123  H53 UNL     1      -1.667   0.794   0.215  1.00  0.00           H  
HETATM  124  H54 UNL     1      -2.214   2.384  -0.256  1.00  0.00           H  
HETATM  125  H55 UNL     1       1.757   1.443  -3.781  1.00  0.00           H  
HETATM  126  H56 UNL     1       0.833   2.556  -2.610  1.00  0.00           H  
HETATM  127  H57 UNL     1       0.825   0.628  -0.991  1.00  0.00           H  
HETATM  128  H58 UNL     1       3.345   2.382   2.124  1.00  0.00           H  
HETATM  129  H59 UNL     1       3.611   3.596   0.759  1.00  0.00           H  
HETATM  130  H60 UNL     1       2.156   3.669   1.846  1.00  0.00           H  
HETATM  131  H61 UNL     1       3.721  -2.251   1.609  1.00  0.00           H  
HETATM  132  H62 UNL     1       2.942  -0.689   1.072  1.00  0.00           H  
HETATM  133  H63 UNL     1       5.166  -0.163   2.007  1.00  0.00           H  
HETATM  134  H64 UNL     1       6.898   2.671  -1.184  1.00  0.00           H  
HETATM  135  H65 UNL     1       5.157   3.184  -1.181  1.00  0.00           H  
HETATM  136  H66 UNL     1       5.606   1.724  -2.111  1.00  0.00           H  
HETATM  137  H67 UNL     1      11.223  -2.671   1.671  1.00  0.00           H  
HETATM  138  H68 UNL     1      11.599  -0.846   3.539  1.00  0.00           H  
HETATM  139  H69 UNL     1       9.867  -1.086   3.882  1.00  0.00           H  
HETATM  140  H70 UNL     1      10.997  -2.456   3.957  1.00  0.00           H  
HETATM  141  H71 UNL     1      11.908  -1.054   0.296  1.00  0.00           H  
HETATM  142  H72 UNL     1      14.412   1.128   3.220  1.00  0.00           H  
HETATM  143  H73 UNL     1      13.236   2.456   2.666  1.00  0.00           H  
HETATM  144  H74 UNL     1      14.753   2.099   1.758  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   66   74
CONECT    6    7   75   76
CONECT    7    8   63   77
CONECT    8    9
CONECT    9   10   58   78
CONECT   10   11   12   79
CONECT   11   80   81   82
CONECT   12   13
CONECT   13   14   57   83
CONECT   14   15
CONECT   15   16   52   84
CONECT   16   17   18   85
CONECT   17   86   87   88
CONECT   18   19
CONECT   19   20   51   89
CONECT   20   21
CONECT   21   22   50   90
CONECT   22   23   91   92
CONECT   23   24   93   94
CONECT   24   25   26   30
CONECT   25   95   96   97
CONECT   26   27   50   98
CONECT   27   28   99  100
CONECT   28   29  101  102
CONECT   29   30   48  103
CONECT   30   31  104
CONECT   31   32  105  106
CONECT   32   33  107  108
CONECT   33   34   35   48
CONECT   34  109  110  111
CONECT   35   36   42  112
CONECT   36   37   37   41
CONECT   37   38  113
CONECT   38   39   39   40
CONECT   40   41
CONECT   41  114  115
CONECT   42   43   47  116
CONECT   43   44
CONECT   44   45   46   46
CONECT   45  117  118  119
CONECT   47   48  120  121
CONECT   48   49
CONECT   49  122
CONECT   50  123  124
CONECT   51   52  125  126
CONECT   52   53  127
CONECT   53   54
CONECT   54   55   56   56
CONECT   55  128  129  130
CONECT   57   58  131  132
CONECT   58   59  133
CONECT   59   60
CONECT   60   61   62   62
CONECT   61  134  135  136
CONECT   63   64
CONECT   64   65   66  137
CONECT   65  138  139  140
CONECT   66   67  141
CONECT   67   68
CONECT   68   69   70   70
CONECT   69  142  143  144
END
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SMILES for HMDB0256225 (Pengitoxin)

CC1OC(CC(OC(C)=O)C1OC1CC(OC(C)=O)C(OC2CC(OC(C)=O)C(OC(C)=O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC(C)=O)C2=CC(=O)OC2)C1
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INCHI for HMDB0256225 (Pengitoxin)

InChI=1S/C51H74O19/c1-24-46(67-31(8)56)37(63-27(4)52)20-43(61-24)69-48-26(3)62-44(21-39(48)65-29(6)54)70-47-25(2)60-42(19-38(47)64-28(5)53)68-34-13-15-49(9)33(18-34)11-12-36-35(49)14-16-50(10)45(32-17-41(57)59-23-32)40(66-30(7)55)22-51(36,50)58/h17,24-26,33-40,42-48,58H,11-16,18-23H2,1-10H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-{[4-(acetyloxy)-5-{[4-(acetyloxy)-5-{[4,5-bis(acetyloxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-13-yl acetic acidHMDB
PentagitHMDB
PentaacetylgitoxinHMDB
Pentaacetylgitoxin, (3beta,5beta,12beta)-isomerHMDB
Pentaacetylgitoxin, (3beta,5beta,16alpha)-isomerHMDB
Chemical FormulaC51H74O19
Average Molecular Weight991.134
Monoisotopic Molecular Weight990.482430163
IUPAC Name5-{[4-(acetyloxy)-5-{[4-(acetyloxy)-5-{[4,5-bis(acetyloxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate
Traditional Name5-{[4-(acetyloxy)-5-{[4-(acetyloxy)-5-{[4,5-bis(acetyloxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate
CAS Registry NumberNot Available
SMILES
CC1OC(CC(OC(C)=O)C1OC1CC(OC(C)=O)C(OC2CC(OC(C)=O)C(OC(C)=O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC(C)=O)C2=CC(=O)OC2)C1
InChI Identifier
InChI=1S/C51H74O19/c1-24-46(67-31(8)56)37(63-27(4)52)20-43(61-24)69-48-26(3)62-44(21-39(48)65-29(6)54)70-47-25(2)60-42(19-38(47)64-28(5)53)68-34-13-15-49(9)33(18-34)11-12-36-35(49)14-16-50(10)45(32-17-41(57)59-23-32)40(66-30(7)55)22-51(36,50)58/h17,24-26,33-40,42-48,58H,11-16,18-23H2,1-10H3
InChI KeyJDYLJSDIEBHXPO-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentCardenolide glycosides and derivatives
Alternative Parents
Substituents
  • Cardanolide-glycoside
  • Steroidal glycoside
  • Oligosaccharide
  • Steroid ester
  • Hexacarboxylic acid or derivatives
  • 14-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • 2-furanone
  • Oxane
  • Cyclic alcohol
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Carboxylic acid ester
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59035
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65593
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]