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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:56 UTC

Update Date

2022-03-07 02:52:57 UTC

HMDB ID

HMDB0031402

Secondary Accession Numbers

HMDB31402

Metabolite Identification

Common Name

23-Acetoxysoladulcidine

Description

23-Acetoxysoladulcidine belongs to the class of organic compounds known as spirosolanes and derivatives. These are steroidal alkaloids with a structure containing a spirosolane skeleton. Siporosolane is a polycyclic compound that is characterized by a 1-oxa-6-azaspiro[4.5]decane moiety where the oxolane ring is fused to a docosahydronaphth[2,1:4',5']indene ring system. Spirosolane arises from the conversion of a cholestane side-chain into a bicyclic system containing a piperidine and a tetrahydrofuran ring. Based on a literature review a small amount of articles have been published on 23-Acetoxysoladulcidine.

Structure

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

  Mrv0541 02241210432D          

 34 39  0  0  0  0            999 V2000
    3.2160   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -0.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -2.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820    1.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -1.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END

HMDB0031402
     RDKit          3D
23-Acetoxysoladulcidine
 81 86  0  0  0  0  0  0  0  0999 V2000
    4.9730   -3.1346   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -2.4776   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -3.2472    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -1.1489   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -0.5804    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.1195    1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.7395    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    1.7266    1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    1.5090    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    1.7637    0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.6029    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    0.6427    1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    0.6400    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.7211    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -0.7985   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.8722   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -2.2104   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -2.1564   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -1.0521    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -0.3516   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    0.2155    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2940    1.3385   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7740    1.2041    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.0252    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0269    1.0535   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.4510   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    1.3232   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
M  END

  Mrv0541 02241210432D          

 34 39  0  0  0  0            999 V2000
    3.2160   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031402

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11NCC(C)CC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H47NO4/c1-16-12-25(33-18(3)31)29(30-15-16)17(2)26-24(34-29)14-23-21-7-6-19-13-20(32)8-10-27(19,4)22(21)9-11-28(23,26)5/h16-17,19-26,30,32H,6-15H2,1-5H3

> <INCHI_KEY>
HQJSCXYJQVACQR-UHFFFAOYSA-N

> <FORMULA>
C29H47NO4

> <MOLECULAR_WEIGHT>
473.6878

> <EXACT_MASS>
473.350508997

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.89939740131804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-hydroxy-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>
4.30

> <JCHEM_LOGP>
4.610380298000001

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
8.540524826782708

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
131.49939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-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

$$$$

HMDB0031402
     RDKit          3D
23-Acetoxysoladulcidine
 81 86  0  0  0  0  0  0  0  0999 V2000
    4.9730   -3.1346   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -2.4776   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -3.2472    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -1.1489   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -0.5804    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.1195    1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.7395    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    1.7266    1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    1.5090    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    1.7637    0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.6029    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    0.6427    1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    0.6400    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.7211    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -0.7985   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.8722   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -2.2104   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -2.1564   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -1.0521    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -0.3516   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    0.2155    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2940    1.3385   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    0.6762    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    1.2041    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.0252    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.5276    2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.2386    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    1.5075   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.3847   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    0.4849   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    0.0478   -2.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    1.0535   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.4510   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    1.3232   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -3.7871   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -2.3985   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -3.7985   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -1.3697    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    0.4854    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -0.9934    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    0.0595    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    1.2971    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7171    2.0176    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    2.6492    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    0.9520   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    2.4975   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    2.2888    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    1.3945    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -1.4414    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -1.0534    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -1.7115   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -0.6308   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -2.5726    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -2.9433   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -2.0315   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -3.1742   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938   -1.5496    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743    0.3958   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -1.1536   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5201   -0.5845    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8133    1.8568    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366   -0.1039    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8103    1.5040    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    1.7482    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485    1.8181    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -0.9330    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2935    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322   -1.2868    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    0.2594    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    2.3011    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    2.0057   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    1.1422   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    2.4191   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920    0.8670   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -0.7251   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.4527   -2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    2.1637   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -0.6077   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.2407   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    1.7418   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.7775   -2.5841 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 11  5  1  0
 32 13  1  0
 33 11  1  0
 30 15  1  0
 27 16  1  0
 25 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
M  END

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       6.003  -3.078   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.618  -2.462   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.387  -1.077   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.076  -2.771   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.385  -4.311   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.618  -5.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.003  -4.618   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.234  -5.389   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.538  -3.233   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.458  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.079  -1.848   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.079  -0.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.465   0.460   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.852  -0.308   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.083   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.083   2.307   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.313   3.078   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.468   4.618   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.855   5.389   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.237   5.389   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.005   4.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.697   2.924   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.465   4.157   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.465   2.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.079   2.617   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.150   1.845   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.305   0.305   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.690   0.922   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.229  -0.922   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.614  -1.386   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.847  -0.153   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.016  -1.050   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.807   0.376   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.855  -2.446   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                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0031402
HETATM    1  C1  UNL     1       4.973  -3.135  -1.855  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.399  -2.478  -0.643  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.741  -3.247   0.132  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.548  -1.149  -0.355  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.995  -0.580   0.786  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.079  -0.120   1.776  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.064   0.739   1.063  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.773   1.727   1.938  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.280   1.509   0.001  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.925   1.764   0.403  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.093   0.603   0.481  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.149   0.643   1.476  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.891   0.640   0.941  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.269  -0.721   0.813  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.444  -0.799  -0.493  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.937  -0.872  -0.412  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.489  -2.210  -0.062  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.956  -2.156  -0.407  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.694  -1.052   0.242  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.664  -0.352  -0.723  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.795   0.216   0.135  1.00  0.00           C  
HETATM   22  O4  UNL     1      -7.294   1.339  -0.489  1.00  0.00           O  
HETATM   23  C18 UNL     1      -6.170   0.676   1.459  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.774   1.204   1.083  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.869  -0.025   0.966  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.783  -0.528   2.426  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.524   0.239   0.464  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.239   1.507  -0.273  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.283   1.385  -1.412  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.120   0.485  -1.258  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.256   0.048  -2.683  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.027   1.054  -0.512  1.00  0.00           C  
HETATM   33  C28 UNL     1       2.369   0.451  -0.838  1.00  0.00           C  
HETATM   34  C29 UNL     1       2.969   1.323  -1.921  1.00  0.00           C  
HETATM   35  H1  UNL     1       4.157  -3.787  -2.259  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.211  -2.399  -2.646  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.819  -3.799  -1.600  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.459  -1.370   1.352  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.580   0.485   2.557  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.531  -0.993   2.285  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.815   0.060   0.581  1.00  0.00           H  
HETATM   42  H8  UNL     1       7.112   1.297   2.901  1.00  0.00           H  
HETATM   43  H9  UNL     1       7.717   2.018   1.397  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.189   2.649   2.035  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.395   0.952  -0.927  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.769   2.498  -0.147  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.960   2.289   1.304  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.292   1.394   1.440  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.139  -1.441   0.743  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.297  -1.053   1.688  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.137  -1.712  -1.086  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.320  -0.631  -1.449  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.270  -2.573   0.937  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.029  -2.943  -0.777  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.015  -2.032  -1.521  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.367  -3.174  -0.206  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.394  -1.550   0.983  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.174   0.396  -1.341  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.061  -1.154  -1.392  1.00  0.00           H  
HETATM   60  H26 UNL     1      -7.520  -0.585   0.278  1.00  0.00           H  
HETATM   61  H27 UNL     1      -7.813   1.857   0.173  1.00  0.00           H  
HETATM   62  H28 UNL     1      -6.137  -0.104   2.211  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.810   1.504   1.829  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.932   1.748   0.164  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.449   1.818   1.941  1.00  0.00           H  
HETATM   66  H32 UNL     1      -2.746  -0.933   2.620  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.908   0.294   3.144  1.00  0.00           H  
HETATM   68  H34 UNL     1      -4.532  -1.287   2.642  1.00  0.00           H  
HETATM   69  H35 UNL     1      -1.808   0.259   1.345  1.00  0.00           H  
HETATM   70  H36 UNL     1      -1.816   2.301   0.416  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.139   2.006  -0.709  1.00  0.00           H  
HETATM   72  H38 UNL     1      -1.868   1.142  -2.349  1.00  0.00           H  
HETATM   73  H39 UNL     1      -0.881   2.419  -1.628  1.00  0.00           H  
HETATM   74  H40 UNL     1       0.092   0.867  -3.410  1.00  0.00           H  
HETATM   75  H41 UNL     1      -0.527  -0.725  -2.943  1.00  0.00           H  
HETATM   76  H42 UNL     1       1.212  -0.453  -2.747  1.00  0.00           H  
HETATM   77  H43 UNL     1       1.105   2.164  -0.608  1.00  0.00           H  
HETATM   78  H44 UNL     1       2.354  -0.608  -1.075  1.00  0.00           H  
HETATM   79  H45 UNL     1       3.448   2.241  -1.476  1.00  0.00           H  
HETATM   80  H46 UNL     1       2.168   1.742  -2.586  1.00  0.00           H  
HETATM   81  H47 UNL     1       3.659   0.778  -2.584  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   11   38
CONECT    6    7   39   40
CONECT    7    8    9   41
CONECT    8   42   43   44
CONECT    9   10   45   46
CONECT   10   11   47
CONECT   11   12   33
CONECT   12   13
CONECT   13   14   32   48
CONECT   14   15   49   50
CONECT   15   16   30   51
CONECT   16   17   27   52
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   25   57
CONECT   20   21   58   59
CONECT   21   22   23   60
CONECT   22   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   27
CONECT   26   66   67   68
CONECT   27   28   69
CONECT   28   29   70   71
CONECT   29   30   72   73
CONECT   30   31   32
CONECT   31   74   75   76
CONECT   32   33   77
CONECT   33   34   78
CONECT   34   79   80   81
END

HMDB0031402
     RDKit          3D
23-Acetoxysoladulcidine
 81 86  0  0  0  0  0  0  0  0999 V2000
    4.9730   -3.1346   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -2.4776   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -3.2472    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -1.1489   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -0.5804    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.1195    1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.7395    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    1.7266    1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    1.5090    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    1.7637    0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.6029    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    0.6427    1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    0.6400    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.7211    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -0.7985   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.8722   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -2.2104   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -2.1564   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -1.0521    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -0.3516   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    0.2155    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2940    1.3385   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    0.6762    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    1.2041    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.0252    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.5276    2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.2386    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    1.5075   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.3847   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    0.4849   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    0.0478   -2.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    1.0535   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.4510   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    1.3232   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -3.7871   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -2.3985   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -3.7985   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -1.3697    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    0.4854    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -0.9934    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    0.0595    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    1.2971    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7171    2.0176    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    2.6492    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    0.9520   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    2.4975   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    2.2888    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    1.3945    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -1.4414    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -1.0534    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -1.7115   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -0.6308   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -2.5726    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -2.9433   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -2.0315   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -3.1742   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938   -1.5496    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743    0.3958   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -1.1536   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5201   -0.5845    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8133    1.8568    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366   -0.1039    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8103    1.5040    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    1.7482    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485    1.8181    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -0.9330    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2935    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322   -1.2868    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    0.2594    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    2.3011    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    2.0057   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    1.1422   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    2.4191   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920    0.8670   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -0.7251   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.4527   -2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    2.1637   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -0.6077   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.2407   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    1.7418   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.7775   -2.5841 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 11  5  1  0
 32 13  1  0
 33 11  1  0
 30 15  1  0
 27 16  1  0
 25 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16-Hydroxy-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-3'-yl acetic acid	HMDB

Chemical Formula

C₂₉H₄₇NO₄

Average Molecular Weight

473.6878

Monoisotopic Molecular Weight

473.350508997

IUPAC Name

16-hydroxy-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 Name

16-hydroxy-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 Number

152128-85-3

SMILES

CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11NCC(C)CC1OC(C)=O

InChI Identifier

InChI=1S/C29H47NO4/c1-16-12-25(33-18(3)31)29(30-15-16)17(2)26-24(34-29)14-23-21-7-6-19-13-20(32)8-10-27(19,4)22(21)9-11-28(23,26)5/h16-17,19-26,30,32H,6-15H2,1-5H3

InChI Key

HQJSCXYJQVACQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as spirosolanes and derivatives. These are steroidal alkaloids with a structure containing a spirosolane skeleton. Siporosolane is a polycyclic compound that is characterized by a 1-oxa-6-azaspiro[4.5]Decane moiety where the oxolane ring is fused to a docosahydronaphth[2,1:4',5']Indene ring system. Spirosolane arises from the conversion of a cholestane side-chain into a bicyclic system containing a piperidine and a tetrahydrofuran ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Spirosolanes and derivatives

Alternative Parents

Substituents

Spirosolane skeleton
3-hydroxysteroid
Hydroxysteroid
Azasteroid
Azaspirodecane
Alkaloid or derivatives
Piperidine
Cyclic alcohol
Tetrahydrofuran
Hemiaminal
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Oxacycle
Secondary aliphatic amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Secondary amine
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031402)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0031402)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031402)

Source

Exogenous

Food

Food (HMDB: HMDB0031402)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Exogenous (HMDB: HMDB0031402)

Endogenous

Animal

Animal (HMDB: HMDB0031402)

Endogenous (HMDB: HMDB0031402)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031402)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031402)

Lipid metabolism pathway (HMDB: HMDB0031402)

Cellular process

Cell signaling (HMDB: HMDB0031402)

Biochemical process

Lipid transport (HMDB: HMDB0031402)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031402)

Molecular messenger

Signaling molecule (HMDB: HMDB0031402)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031402)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	4.3	ALOGPS
logP	4.61	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	8.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	131.5 m³·mol⁻¹	ChemAxon
Polarizability	55.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.724	31661259
DarkChem	[M-H]-	204.617	31661259
DeepCCS	[M-2H]-	246.996	30932474
DeepCCS	[M+Na]+	222.268	30932474
AllCCS	[M+H]+	217.9	32859911
AllCCS	[M+H-H2O]+	216.3	32859911
AllCCS	[M+NH4]+	219.5	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	211.9	32859911
AllCCS	[M+Na-2H]-	214.1	32859911
AllCCS	[M+HCOO]-	216.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
23-Acetoxysoladulcidine	CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11NCC(C)CC1OC(C)=O	2984.3	Standard polar	33892256
23-Acetoxysoladulcidine	CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11NCC(C)CC1OC(C)=O	3517.2	Standard non polar	33892256
23-Acetoxysoladulcidine	CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11NCC(C)CC1OC(C)=O	3727.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
23-Acetoxysoladulcidine,1TMS,isomer #1	CC(=O)OC1CC(C)CNC12OC1CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	3672.4	Semi standard non polar	33892256
23-Acetoxysoladulcidine,1TMS,isomer #2	CC(=O)OC1CC(C)CN([Si](C)(C)C)C12OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C	3695.7	Semi standard non polar	33892256
23-Acetoxysoladulcidine,2TMS,isomer #1	CC(=O)OC1CC(C)CN([Si](C)(C)C)C12OC1CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	3638.8	Semi standard non polar	33892256
23-Acetoxysoladulcidine,2TMS,isomer #1	CC(=O)OC1CC(C)CN([Si](C)(C)C)C12OC1CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	3659.7	Standard non polar	33892256
23-Acetoxysoladulcidine,1TBDMS,isomer #1	CC(=O)OC1CC(C)CNC12OC1CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	3901.1	Semi standard non polar	33892256
23-Acetoxysoladulcidine,1TBDMS,isomer #2	CC(=O)OC1CC(C)CN([Si](C)(C)C(C)(C)C)C12OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C	3908.5	Semi standard non polar	33892256
23-Acetoxysoladulcidine,2TBDMS,isomer #1	CC(=O)OC1CC(C)CN([Si](C)(C)C(C)(C)C)C12OC1CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4089.0	Semi standard non polar	33892256
23-Acetoxysoladulcidine,2TBDMS,isomer #1	CC(=O)OC1CC(C)CN([Si](C)(C)C(C)(C)C)C12OC1CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4143.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 23-Acetoxysoladulcidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lxx-1020900000-2063bc326f0020b70e93	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-Acetoxysoladulcidine GC-MS (1 TMS) - 70eV, Positive	splash10-001i-4014390000-1c1b8bb3cf6a96b2227f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-Acetoxysoladulcidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-Acetoxysoladulcidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 10V, Positive-QTOF	splash10-0c00-0001900000-0e424bc4e4cd8995b888	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 20V, Positive-QTOF	splash10-0nta-0085900000-ecb47cb0aa928aaf6b1d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 40V, Positive-QTOF	splash10-0a4m-8297500000-61485fce0619e5402193	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 10V, Negative-QTOF	splash10-00di-1000900000-896eb740df4f10e24d84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 20V, Negative-QTOF	splash10-0h3u-1002900000-ee25731ca93442ae9666	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 40V, Negative-QTOF	splash10-052f-9007100000-3a86fe3e833e3d5e9afa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 10V, Positive-QTOF	splash10-00di-0000900000-f0e138bc99955e785663	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 20V, Positive-QTOF	splash10-00di-0103900000-a365851b54ef4caf3bce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 40V, Positive-QTOF	splash10-000t-3739000000-9691639eba1a0a2c6bfa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 10V, Negative-QTOF	splash10-0a4i-9000000000-93874fdf2840f7ad3c61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-Acetoxysoladulcidine 40V, Negative-QTOF	splash10-0a4l-9000100000-e2504a0de144792ad309	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003475

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751167

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 23-Acetoxysoladulcidine (HMDB0031402)

MOL for HMDB0031402 (23-Acetoxysoladulcidine)

3D MOL for HMDB0031402 (23-Acetoxysoladulcidine)

3D SDF for HMDB0031402 (23-Acetoxysoladulcidine)

3D-SDF for HMDB0031402 (23-Acetoxysoladulcidine)

PDB for HMDB0031402 (23-Acetoxysoladulcidine)

3D PDB for HMDB0031402 (23-Acetoxysoladulcidine)

SMILES for HMDB0031402 (23-Acetoxysoladulcidine)

INCHI for HMDB0031402 (23-Acetoxysoladulcidine)

Structure for HMDB0031402 (23-Acetoxysoladulcidine)

3D Structure for HMDB0031402 (23-Acetoxysoladulcidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra