Hmdb loader

Showing metabocard for (23R)-Acetoxytomatine (HMDB0034485)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:19:48 UTC
Update Date2022-03-07 02:54:07 UTC
HMDB IDHMDB0034485
Secondary Accession Numbers
  • HMDB34485
Metabolite Identification
Common Name(23R)-Acetoxytomatine
Description(23R)-Acetoxytomatine, also known as lycoperoside a, belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative (23R)-Acetoxytomatine is a very strong basic compound (based on its pKa).
Structure
Data?1563862569
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034485 ((23R)-Acetoxytomatine)


  Mrv0541 02241208452D          

 76 85  0  0  0  0            999 V2000
    6.1026    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466   -0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074   -0.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -0.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0034485 ((23R)-Acetoxytomatine)

HMDB0034485
     RDKit          3D
(23R)-Acetoxytomatine
161170  0  0  0  0  0  0  0  0999 V2000
   14.3364   -3.0481   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1214   -3.0247   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4233   -4.0222   -0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7747   -1.8277   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -1.6059    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771   -1.1915    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0358    0.0857    1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    1.1028    2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0549    0.6360    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287    0.5804   -0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931   -0.3988   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2986    0.1341    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9605   -0.1726    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2044    1.0651    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7121   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    1.3230   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    1.6501   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    2.5937   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    2.0490    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.2798   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    1.3752    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.4840    0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.1901   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2567    3.5947    1.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0742    2.9810    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2477    2.9258    0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3571    1.8997    2.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    0.3386   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.9958   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    1.1077   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    2.3394   -2.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    1.1430    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    0.3715    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434    1.3013    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    2.2841    2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036    0.5774    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -0.8437    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3194   -0.7654   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034485 ((23R)-Acetoxytomatine)


  Mrv0541 02241208452D          

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M  END
> <DATABASE_ID>
HMDB0034485

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(C)CC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59)28(58)19-67-46/h20-21,23-49,53-56,58-66H,6-19H2,1-5H3

> <INCHI_KEY>
POWISKNFFRUCCW-UHFFFAOYSA-N

> <FORMULA>
C52H85NO23

> <MOLECULAR_WEIGHT>
1092.2242

> <EXACT_MASS>
1091.551238031

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
115.26509755064394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-3'-yl acetate

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.8426273426666635

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.225606673612928

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.777827276021654

> <JCHEM_PKA_STRONGEST_BASIC>
8.540273338351266

> <JCHEM_POLAR_SURFACE_AREA>
364.16

> <JCHEM_REFRACTIVITY>
255.1901000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-3'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034485 ((23R)-Acetoxytomatine)

HMDB0034485
     RDKit          3D
(23R)-Acetoxytomatine
161170  0  0  0  0  0  0  0  0999 V2000
   14.3364   -3.0481   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1214   -3.0247   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4233   -4.0222   -0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7747   -1.8277   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -1.6059    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771   -1.1915    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0358    0.0857    1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    1.1028    2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0549    0.6360    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287    0.5804   -0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931   -0.3988   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2986    0.1341    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9605   -0.1726    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2044    1.0651    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7121   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    1.3230   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    1.6501   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    2.5937   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    2.0490    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.2798   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    1.3752    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.4840    0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.1901   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    0.6533    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899    1.1362    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    2.6228    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    2.8093    2.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    0.7901   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546   -0.3551   -0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021   -0.1434   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015   -0.8396   -2.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1190   -0.7528   -3.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3114    0.6313   -3.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4807    0.6466   -4.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3697   -1.2342   -2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3897   -0.3074   -2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1568   -1.5529   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4041   -1.5498   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7536   -2.7525    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9873   -2.6413    1.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0610   -3.9147    2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2258   -4.6609    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4431   -4.1998    2.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2721   -4.6456    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4918   -5.1164   -0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0641   -3.2095   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0063   -3.1624   -1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272   -0.5470   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9640    0.5470    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1751    0.5834    1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5911    0.6201    1.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0413    1.4937    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5536    1.5336    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1237    1.9505    1.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5501    2.9008    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2567    3.5947    1.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0742    2.9810    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2477    2.9258    0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6938    1.8736    2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    1.8997    2.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    0.3386   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.9958   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    1.1077   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    2.3394   -2.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    1.1430    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    0.3715    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434    1.3013    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    2.2841    2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036    0.5774    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -0.8437    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -1.4617    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194   -0.7654   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188   -1.2832   -1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984   -1.1330   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7917   -0.7133   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611   -1.7305   -2.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6514   -4.0618   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1324   -2.4883   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0979   -2.4127   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0460   -2.4839    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8757   -2.0057    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077   -1.0249    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1097   -0.1441    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1280    1.9937    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8383    0.6525    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4005    1.4952    3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9242    0.2048   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3311    1.7298    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4040    1.4891   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426   -0.5923    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922    1.8717    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.5360    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250    1.1481   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    2.3287    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    2.1685   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    0.7886   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    3.5692   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    2.7943   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    2.9653    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    0.2378   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    1.8667   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    2.4320    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    2.2624    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    0.6751    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    3.0960    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379    3.1963    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    3.6473    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7277   -2.5655   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1380   -4.5018    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0867   -5.7410    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0080   -4.9681    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4092   -5.2370   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9704   -5.5225    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8866   -2.5878    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5733   -2.4457   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8994   -1.0923    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7345   -0.2569    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7120    1.1701   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9129    0.4998    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8369    2.1567   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1017    1.9526    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6806    3.4145   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8083    4.3127    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8770    3.9523    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009    3.8025   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3314    2.0313    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326    2.3091    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    0.3812   -2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473   -1.2572   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    0.5459   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    2.2778   -3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    0.4978    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    2.0719    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.0348    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -0.4961    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    3.3083    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    2.1621    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    2.1790    3.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    0.5146    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -1.4614    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -0.9817   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532   -2.5112    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938   -1.5186    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102   -1.4641   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691   -0.5967   -2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576   -2.3026   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284   -2.1764    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401    0.2225   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5121   -1.6209   -2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1534   -2.7668   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1782   -1.4374   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 76161  1  0
M  END
Download

PDB for HMDB0034485 ((23R)-Acetoxytomatine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      11.392   2.196   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.247   1.331   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.452   2.605   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.794  -0.089   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      11.214  -0.541   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      12.544   0.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.668   1.488   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.874   2.154   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.470  -1.573   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.209  -2.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.121  -3.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.845  -2.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.571  -3.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.571  -4.696   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.112  -5.223   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.839  -4.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.635  -5.182   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.710  -4.604   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.988  -5.399   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.787  -3.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.550  -2.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.965  -3.086   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.510  -1.496   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.295  -2.486   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.421  -1.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.625  -0.392   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.973  -0.971   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.097   0.459   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.414  -0.771   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.435   0.163   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.980   1.751   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.177   3.966   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.359   5.275   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.720   4.019   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.079  -4.308   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.678  -2.821   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.766  -1.730   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.258  -2.129   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.660  -3.621   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.568  -4.717   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.186  -2.425   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.349  -1.035   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.365  -0.240   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.058  -5.113   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.602  -5.113   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.950   0.457   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.453   0.837   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.036   2.324   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.117   3.428   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.614   3.045   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.031   1.555   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.525   1.169   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.695   4.148   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.700   4.915   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.542   2.708   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.461   1.604   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.924  -0.323   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.238   4.148   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -10.010   5.486   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -11.556   5.486   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.330   4.148   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.556   2.808   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.010   2.808   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -10.411  -0.727   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -10.807  -2.216   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.716  -3.305   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.230  -2.903   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -7.836  -1.416   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -11.504   0.361   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -12.297  -2.617   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -10.113  -4.797   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -8.628  -4.395   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -9.719  -5.486   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -9.238   1.473   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -12.328   1.470   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -13.874   4.148   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   32                                                       
CONECT    4    2    5    9   30                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   35                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   16   21   23   24                                             
CONECT   23   22                                                            
CONECT   24   13   22   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   12   26   28   29                                             
CONECT   28   27                                                            
CONECT   29   10   27   30                                                  
CONECT   30    4   29   31                                                  
CONECT   31   30                                                            
CONECT   32    3   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   19   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   44                                                  
CONECT   40   35   39                                                       
CONECT   41   36                                                            
CONECT   42   38   46                                                       
CONECT   43   37                                                            
CONECT   44   39   45                                                       
CONECT   45   44                                                            
CONECT   46   42   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   46   50   52                                                  
CONECT   52   51   57                                                       
CONECT   53   50   58                                                       
CONECT   54   49                                                            
CONECT   55   48   56                                                       
CONECT   56   55                                                            
CONECT   57   52   64   68                                                  
CONECT   58   53   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   76                                                  
CONECT   62   61   63   75                                                  
CONECT   63   58   62   74                                                  
CONECT   64   57   65   69                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   72                                                  
CONECT   68   57   67                                                       
CONECT   69   64                                                            
CONECT   70   65                                                            
CONECT   71   66                                                            
CONECT   72   67   73                                                       
CONECT   73   72                                                            
CONECT   74   63                                                            
CONECT   75   62                                                            
CONECT   76   61                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  170    0
END
Download

3D PDB for HMDB0034485 ((23R)-Acetoxytomatine)

COMPND    HMDB0034485
HETATM    1  C1  UNL     1      14.336  -3.048  -1.894  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.121  -3.025  -1.025  1.00  0.00           C  
HETATM    3  O1  UNL     1      12.423  -4.022  -0.800  1.00  0.00           O  
HETATM    4  O2  UNL     1      12.775  -1.828  -0.454  1.00  0.00           O  
HETATM    5  C3  UNL     1      11.665  -1.606   0.392  1.00  0.00           C  
HETATM    6  C4  UNL     1      12.277  -1.191   1.739  1.00  0.00           C  
HETATM    7  C5  UNL     1      13.036   0.086   1.552  1.00  0.00           C  
HETATM    8  C6  UNL     1      12.566   1.103   2.581  1.00  0.00           C  
HETATM    9  C7  UNL     1      13.055   0.636   0.171  1.00  0.00           C  
HETATM   10  N1  UNL     1      11.829   0.580  -0.544  1.00  0.00           N  
HETATM   11  C8  UNL     1      10.893  -0.399  -0.055  1.00  0.00           C  
HETATM   12  O3  UNL     1      10.299   0.134   1.086  1.00  0.00           O  
HETATM   13  C9  UNL     1       8.960  -0.173   1.084  1.00  0.00           C  
HETATM   14  C10 UNL     1       8.204   1.065   0.704  1.00  0.00           C  
HETATM   15  C11 UNL     1       7.283   0.712  -0.416  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.945   1.323  -0.139  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.185   1.650  -1.405  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.082   2.594  -1.010  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.189   2.049   0.057  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.006   1.280  -0.538  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.910   1.375   0.542  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.088   0.484   0.204  1.00  0.00           O  
HETATM   23  C18 UNL     1      -1.273   1.190  -0.018  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.214   0.653   0.834  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.490   1.136   0.691  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.484   2.623   0.972  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.043   2.809   2.284  1.00  0.00           O  
HETATM   28  C21 UNL     1      -4.030   0.790  -0.646  1.00  0.00           C  
HETATM   29  O7  UNL     1      -4.855  -0.355  -0.521  1.00  0.00           O  
HETATM   30  C22 UNL     1      -6.102  -0.143  -1.119  1.00  0.00           C  
HETATM   31  O8  UNL     1      -6.001  -0.840  -2.339  1.00  0.00           O  
HETATM   32  C23 UNL     1      -7.119  -0.753  -3.116  1.00  0.00           C  
HETATM   33  C24 UNL     1      -7.311   0.631  -3.728  1.00  0.00           C  
HETATM   34  O9  UNL     1      -8.481   0.647  -4.518  1.00  0.00           O  
HETATM   35  C25 UNL     1      -8.370  -1.234  -2.437  1.00  0.00           C  
HETATM   36  O10 UNL     1      -9.390  -0.307  -2.647  1.00  0.00           O  
HETATM   37  C26 UNL     1      -8.157  -1.553  -0.983  1.00  0.00           C  
HETATM   38  O11 UNL     1      -9.404  -1.550  -0.367  1.00  0.00           O  
HETATM   39  C27 UNL     1      -9.754  -2.752   0.208  1.00  0.00           C  
HETATM   40  O12 UNL     1      -9.987  -2.641   1.581  1.00  0.00           O  
HETATM   41  C28 UNL     1     -10.061  -3.915   2.118  1.00  0.00           C  
HETATM   42  C29 UNL     1     -11.226  -4.661   1.542  1.00  0.00           C  
HETATM   43  O13 UNL     1     -12.443  -4.200   2.057  1.00  0.00           O  
HETATM   44  C30 UNL     1     -11.272  -4.646   0.041  1.00  0.00           C  
HETATM   45  O14 UNL     1     -12.492  -5.116  -0.400  1.00  0.00           O  
HETATM   46  C31 UNL     1     -11.064  -3.209  -0.403  1.00  0.00           C  
HETATM   47  O15 UNL     1     -11.006  -3.162  -1.780  1.00  0.00           O  
HETATM   48  C32 UNL     1      -7.227  -0.547  -0.289  1.00  0.00           C  
HETATM   49  O16 UNL     1      -7.964   0.547   0.156  1.00  0.00           O  
HETATM   50  C33 UNL     1      -8.175   0.583   1.508  1.00  0.00           C  
HETATM   51  O17 UNL     1      -9.591   0.620   1.664  1.00  0.00           O  
HETATM   52  C34 UNL     1     -10.041   1.494   0.675  1.00  0.00           C  
HETATM   53  C35 UNL     1     -11.554   1.534   0.614  1.00  0.00           C  
HETATM   54  O18 UNL     1     -12.124   1.951   1.801  1.00  0.00           O  
HETATM   55  C36 UNL     1      -9.550   2.901   0.830  1.00  0.00           C  
HETATM   56  O19 UNL     1     -10.257   3.595   1.802  1.00  0.00           O  
HETATM   57  C37 UNL     1      -8.074   2.981   1.166  1.00  0.00           C  
HETATM   58  O20 UNL     1      -7.248   2.926   0.070  1.00  0.00           O  
HETATM   59  C38 UNL     1      -7.694   1.874   2.119  1.00  0.00           C  
HETATM   60  O21 UNL     1      -6.357   1.900   2.416  1.00  0.00           O  
HETATM   61  C39 UNL     1      -2.932   0.339  -1.611  1.00  0.00           C  
HETATM   62  O22 UNL     1      -2.629  -0.996  -1.256  1.00  0.00           O  
HETATM   63  C40 UNL     1      -1.669   1.108  -1.486  1.00  0.00           C  
HETATM   64  O23 UNL     1      -1.780   2.339  -2.097  1.00  0.00           O  
HETATM   65  C41 UNL     1       1.498   1.143   1.908  1.00  0.00           C  
HETATM   66  C42 UNL     1       2.786   0.371   1.743  1.00  0.00           C  
HETATM   67  C43 UNL     1       3.843   1.301   1.160  1.00  0.00           C  
HETATM   68  C44 UNL     1       4.182   2.284   2.276  1.00  0.00           C  
HETATM   69  C45 UNL     1       5.104   0.577   0.831  1.00  0.00           C  
HETATM   70  C46 UNL     1       4.954  -0.844   0.382  1.00  0.00           C  
HETATM   71  C47 UNL     1       6.342  -1.462   0.411  1.00  0.00           C  
HETATM   72  C48 UNL     1       7.319  -0.765  -0.496  1.00  0.00           C  
HETATM   73  C49 UNL     1       7.019  -1.283  -1.908  1.00  0.00           C  
HETATM   74  C50 UNL     1       8.698  -1.133  -0.068  1.00  0.00           C  
HETATM   75  C51 UNL     1       9.792  -0.713  -1.017  1.00  0.00           C  
HETATM   76  C52 UNL     1      10.161  -1.731  -2.039  1.00  0.00           C  
HETATM   77  H1  UNL     1      14.651  -4.062  -2.155  1.00  0.00           H  
HETATM   78  H2  UNL     1      15.132  -2.488  -1.329  1.00  0.00           H  
HETATM   79  H3  UNL     1      14.098  -2.413  -2.774  1.00  0.00           H  
HETATM   80  H4  UNL     1      11.046  -2.484   0.563  1.00  0.00           H  
HETATM   81  H5  UNL     1      12.876  -2.006   2.180  1.00  0.00           H  
HETATM   82  H6  UNL     1      11.408  -1.025   2.411  1.00  0.00           H  
HETATM   83  H7  UNL     1      14.110  -0.144   1.824  1.00  0.00           H  
HETATM   84  H8  UNL     1      12.128   1.994   2.058  1.00  0.00           H  
HETATM   85  H9  UNL     1      11.838   0.652   3.302  1.00  0.00           H  
HETATM   86  H10 UNL     1      13.400   1.495   3.197  1.00  0.00           H  
HETATM   87  H11 UNL     1      13.924   0.205  -0.409  1.00  0.00           H  
HETATM   88  H12 UNL     1      13.331   1.730   0.260  1.00  0.00           H  
HETATM   89  H13 UNL     1      11.404   1.489  -0.781  1.00  0.00           H  
HETATM   90  H14 UNL     1       8.643  -0.592   2.060  1.00  0.00           H  
HETATM   91  H15 UNL     1       8.892   1.872   0.316  1.00  0.00           H  
HETATM   92  H16 UNL     1       7.665   1.536   1.551  1.00  0.00           H  
HETATM   93  H17 UNL     1       7.625   1.148  -1.401  1.00  0.00           H  
HETATM   94  H18 UNL     1       6.159   2.329   0.336  1.00  0.00           H  
HETATM   95  H19 UNL     1       5.863   2.168  -2.089  1.00  0.00           H  
HETATM   96  H20 UNL     1       4.743   0.789  -1.897  1.00  0.00           H  
HETATM   97  H21 UNL     1       4.536   3.569  -0.717  1.00  0.00           H  
HETATM   98  H22 UNL     1       3.464   2.794  -1.909  1.00  0.00           H  
HETATM   99  H23 UNL     1       2.704   2.965   0.516  1.00  0.00           H  
HETATM  100  H24 UNL     1       2.225   0.238  -0.750  1.00  0.00           H  
HETATM  101  H25 UNL     1       1.648   1.867  -1.396  1.00  0.00           H  
HETATM  102  H26 UNL     1       0.517   2.432   0.561  1.00  0.00           H  
HETATM  103  H27 UNL     1      -1.060   2.262   0.166  1.00  0.00           H  
HETATM  104  H28 UNL     1      -4.088   0.675   1.527  1.00  0.00           H  
HETATM  105  H29 UNL     1      -4.481   3.096   0.892  1.00  0.00           H  
HETATM  106  H30 UNL     1      -2.838   3.196   0.265  1.00  0.00           H  
HETATM  107  H31 UNL     1      -2.559   3.647   2.383  1.00  0.00           H  
HETATM  108  H32 UNL     1      -4.563   1.597  -1.176  1.00  0.00           H  
HETATM  109  H33 UNL     1      -6.127   0.921  -1.432  1.00  0.00           H  
HETATM  110  H34 UNL     1      -6.947  -1.418  -3.991  1.00  0.00           H  
HETATM  111  H35 UNL     1      -7.342   1.436  -2.967  1.00  0.00           H  
HETATM  112  H36 UNL     1      -6.482   0.883  -4.419  1.00  0.00           H  
HETATM  113  H37 UNL     1      -8.903   1.550  -4.374  1.00  0.00           H  
HETATM  114  H38 UNL     1      -8.713  -2.183  -2.918  1.00  0.00           H  
HETATM  115  H39 UNL     1     -10.175  -0.701  -3.102  1.00  0.00           H  
HETATM  116  H40 UNL     1      -7.728  -2.565  -0.848  1.00  0.00           H  
HETATM  117  H41 UNL     1      -8.970  -3.540   0.084  1.00  0.00           H  
HETATM  118  H42 UNL     1     -10.195  -3.882   3.218  1.00  0.00           H  
HETATM  119  H43 UNL     1      -9.138  -4.502   1.899  1.00  0.00           H  
HETATM  120  H44 UNL     1     -11.087  -5.741   1.838  1.00  0.00           H  
HETATM  121  H45 UNL     1     -13.008  -4.968   2.316  1.00  0.00           H  
HETATM  122  H46 UNL     1     -10.409  -5.237  -0.368  1.00  0.00           H  
HETATM  123  H47 UNL     1     -12.970  -5.522   0.345  1.00  0.00           H  
HETATM  124  H48 UNL     1     -11.887  -2.588   0.009  1.00  0.00           H  
HETATM  125  H49 UNL     1     -11.573  -2.446  -2.149  1.00  0.00           H  
HETATM  126  H50 UNL     1      -6.899  -1.092   0.620  1.00  0.00           H  
HETATM  127  H51 UNL     1      -7.734  -0.257   2.065  1.00  0.00           H  
HETATM  128  H52 UNL     1      -9.712   1.170  -0.356  1.00  0.00           H  
HETATM  129  H53 UNL     1     -11.913   0.500   0.403  1.00  0.00           H  
HETATM  130  H54 UNL     1     -11.837   2.157  -0.256  1.00  0.00           H  
HETATM  131  H55 UNL     1     -13.102   1.953   1.667  1.00  0.00           H  
HETATM  132  H56 UNL     1      -9.681   3.414  -0.148  1.00  0.00           H  
HETATM  133  H57 UNL     1     -10.808   4.313   1.400  1.00  0.00           H  
HETATM  134  H58 UNL     1      -7.877   3.952   1.680  1.00  0.00           H  
HETATM  135  H59 UNL     1      -7.101   3.803  -0.326  1.00  0.00           H  
HETATM  136  H60 UNL     1      -8.331   2.031   3.035  1.00  0.00           H  
HETATM  137  H61 UNL     1      -6.233   2.309   3.307  1.00  0.00           H  
HETATM  138  H62 UNL     1      -3.361   0.381  -2.633  1.00  0.00           H  
HETATM  139  H63 UNL     1      -3.047  -1.257  -0.409  1.00  0.00           H  
HETATM  140  H64 UNL     1      -0.891   0.546  -2.070  1.00  0.00           H  
HETATM  141  H65 UNL     1      -1.592   2.278  -3.058  1.00  0.00           H  
HETATM  142  H66 UNL     1       0.815   0.498   2.516  1.00  0.00           H  
HETATM  143  H67 UNL     1       1.612   2.072   2.493  1.00  0.00           H  
HETATM  144  H68 UNL     1       3.160   0.035   2.751  1.00  0.00           H  
HETATM  145  H69 UNL     1       2.564  -0.496   1.113  1.00  0.00           H  
HETATM  146  H70 UNL     1       4.154   3.308   1.853  1.00  0.00           H  
HETATM  147  H71 UNL     1       5.245   2.162   2.627  1.00  0.00           H  
HETATM  148  H72 UNL     1       3.529   2.179   3.159  1.00  0.00           H  
HETATM  149  H73 UNL     1       5.707   0.515   1.788  1.00  0.00           H  
HETATM  150  H74 UNL     1       4.351  -1.461   1.079  1.00  0.00           H  
HETATM  151  H75 UNL     1       4.545  -0.982  -0.614  1.00  0.00           H  
HETATM  152  H76 UNL     1       6.253  -2.511   0.047  1.00  0.00           H  
HETATM  153  H77 UNL     1       6.694  -1.519   1.462  1.00  0.00           H  
HETATM  154  H78 UNL     1       5.910  -1.464  -2.036  1.00  0.00           H  
HETATM  155  H79 UNL     1       7.369  -0.597  -2.682  1.00  0.00           H  
HETATM  156  H80 UNL     1       7.458  -2.303  -1.940  1.00  0.00           H  
HETATM  157  H81 UNL     1       8.828  -2.176   0.220  1.00  0.00           H  
HETATM  158  H82 UNL     1       9.540   0.222  -1.559  1.00  0.00           H  
HETATM  159  H83 UNL     1       9.512  -1.621  -2.957  1.00  0.00           H  
HETATM  160  H84 UNL     1      10.153  -2.767  -1.673  1.00  0.00           H  
HETATM  161  H85 UNL     1      11.178  -1.437  -2.435  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   11   80
CONECT    6    7   81   82
CONECT    7    8    9   83
CONECT    8   84   85   86
CONECT    9   10   87   88
CONECT   10   11   89
CONECT   11   12   75
CONECT   12   13
CONECT   13   14   74   90
CONECT   14   15   91   92
CONECT   15   16   72   93
CONECT   16   17   69   94
CONECT   17   18   95   96
CONECT   18   19   97   98
CONECT   19   20   67   99
CONECT   20   21  100  101
CONECT   21   22   65  102
CONECT   22   23
CONECT   23   24   63  103
CONECT   24   25
CONECT   25   26   28  104
CONECT   26   27  105  106
CONECT   27  107
CONECT   28   29   61  108
CONECT   29   30
CONECT   30   31   48  109
CONECT   31   32
CONECT   32   33   35  110
CONECT   33   34  111  112
CONECT   34  113
CONECT   35   36   37  114
CONECT   36  115
CONECT   37   38   48  116
CONECT   38   39
CONECT   39   40   46  117
CONECT   40   41
CONECT   41   42  118  119
CONECT   42   43   44  120
CONECT   43  121
CONECT   44   45   46  122
CONECT   45  123
CONECT   46   47  124
CONECT   47  125
CONECT   48   49  126
CONECT   49   50
CONECT   50   51   59  127
CONECT   51   52
CONECT   52   53   55  128
CONECT   53   54  129  130
CONECT   54  131
CONECT   55   56   57  132
CONECT   56  133
CONECT   57   58   59  134
CONECT   58  135
CONECT   59   60  136
CONECT   60  137
CONECT   61   62   63  138
CONECT   62  139
CONECT   63   64  140
CONECT   64  141
CONECT   65   66  142  143
CONECT   66   67  144  145
CONECT   67   68   69
CONECT   68  146  147  148
CONECT   69   70  149
CONECT   70   71  150  151
CONECT   71   72  152  153
CONECT   72   73   74
CONECT   73  154  155  156
CONECT   74   75  157
CONECT   75   76  158
CONECT   76  159  160  161
END
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SMILES for HMDB0034485 ((23R)-Acetoxytomatine)

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(C)CC1OC(C)=O
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INCHI for HMDB0034485 ((23R)-Acetoxytomatine)

InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59)28(58)19-67-46/h20-21,23-49,53-56,58-66H,6-19H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(23R)-23-AcetoxytomatidineHMDB
23R-AcetoxytomatineHMDB
Lycoperoside aHMDB
16-[(3,4-Dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-3'-yl acetic acidGenerator
Chemical FormulaC52H85NO23
Average Molecular Weight1092.2242
Monoisotopic Molecular Weight1091.551238031
IUPAC Name16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-3'-yl acetate
Traditional Name16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-3'-yl acetate
CAS Registry Number176181-33-2
SMILES
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(C)CC1OC(C)=O
InChI Identifier
InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59)28(58)19-67-46/h20-21,23-49,53-56,58-66H,6-19H2,1-5H3
InChI KeyPOWISKNFFRUCCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.88 g/LALOGPS
logP-0.21ALOGPS
logP-1.8ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.78ChemAxon
pKa (Strongest Basic)8.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area364.16 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity255.19 m³·mol⁻¹ChemAxon
Polarizability115.27 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-351.64130932474
DeepCCS[M+Na]+325.7330932474
AllCCS[M+H]+304.832859911
AllCCS[M+H-H2O]+305.532859911
AllCCS[M+NH4]+304.232859911
AllCCS[M+Na]+304.032859911
AllCCS[M-H]-286.832859911
AllCCS[M+Na-2H]-293.032859911
AllCCS[M+HCOO]-299.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 10V, Positive-QTOFsplash10-0229-6100805109-07dc79f214e9d02db4582016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 20V, Positive-QTOFsplash10-00ds-0110904304-0baef24775d4b622f8502016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 40V, Positive-QTOFsplash10-00di-3100902303-d45142e5db018e4928192016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 10V, Negative-QTOFsplash10-00di-9300301003-28f8157e822f8738a2102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 20V, Negative-QTOFsplash10-00di-9700703103-8a4a1e840656db36e99d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 40V, Negative-QTOFsplash10-00fv-6902601101-10bd4a5d5105ad4295c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 10V, Positive-QTOFsplash10-0006-9000200001-80680f942c0d5bf4fa672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 20V, Positive-QTOFsplash10-0006-6309610002-5e8932a004942fa0b8fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 40V, Positive-QTOFsplash10-02be-7235490001-71df7f88a6e6bb6d44ba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 10V, Negative-QTOFsplash10-0a4i-9000000000-70cc68af569e4899bcb52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 20V, Negative-QTOFsplash10-0a4i-9000000000-63676fa357af2827156b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (23R)-Acetoxytomatine 40V, Negative-QTOFsplash10-0a4i-9001000100-eb5900ead4b15fc0b8972021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013272
KNApSAcK IDC00028514
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751568
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.