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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:34 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033198

Secondary Accession Numbers

HMDB33198

Metabolite Identification

Common Name

(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide

Description

(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Based on a literature review a small amount of articles have been published on (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide.

Structure

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

  Mrv0541 05061306592D          

 36 40  0  0  0  0            999 V2000
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  9  5  1  0  0  0  0
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 25  3  1  0  0  0  0
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 35 28  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END

HMDB0033198
     RDKit          3D
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide
 78 82  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061306592D          

 36 40  0  0  0  0            999 V2000
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20  6  1  0  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28  9  1  0  0  0  0
 28 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29 14  1  0  0  0  0
 30 20  2  0  0  0  0
 31 21  1  0  0  0  0
 32 23  2  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033198

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CO)C(=O)OC(C1)C(C)(O)C1CCC2(O)C3CC(O)C4(O)CCCC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O8/c1-15-12-22(36-23(32)16(15)14-29)26(4,33)19-8-11-27(34)18-13-21(31)28(35)9-5-6-20(30)25(28,3)17(18)7-10-24(19,27)2/h17-19,21-22,29,31,33-35H,5-14H2,1-4H3

> <INCHI_KEY>
AYSGOPOJGPEGSU-UHFFFAOYSA-N

> <FORMULA>
C28H42O8

> <MOLECULAR_WEIGHT>
506.6283

> <EXACT_MASS>
506.28796832

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.135170729509156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1-hydroxy-1-{7,8,11-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.1787511293333353

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.690405695256839

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.065505266057926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853926866995832

> <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

> <JCHEM_REFRACTIVITY>
131.3062

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-hydroxy-1-{7,8,11-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033198
     RDKit          3D
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide
 78 82  0  0  0  0  0  0  0  0999 V2000
    7.5213   -0.6757    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -0.0546    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267    1.2618    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    2.0443    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189    2.8555   -0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    1.9239   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    3.1564   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    1.0709   -0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -0.2017    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.9618   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -2.3562    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.0376   -1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -0.2190   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    1.1550   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    1.5023   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    0.6016   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.9883    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.5546   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    0.8659   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    1.2118   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    2.6173   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    0.6524   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    1.6085    0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    0.3061   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529    0.0391    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -0.2364    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -0.7212    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -1.1491    2.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.6493    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -1.8243   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -0.7991    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -1.3395    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.7320    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -0.7185   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -1.1948   -1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -0.9150   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3752   -0.3834    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -0.4046    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017   -1.7820    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374    2.7065    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.4039    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    3.0887   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -0.0519    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -2.8845   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -2.3899    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -2.9913   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.2415   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    0.0398    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    1.1673   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    1.9351   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    2.5652   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    1.4201   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    1.9388    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.2871    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.0425   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    1.6760   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    0.9295   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036    2.9991   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    2.5198    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -0.4921   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    1.2359   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5650   -0.7467    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3304    0.9657    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073   -1.0629    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807    0.6238    2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604   -2.0492    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542   -1.7329   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -2.7097   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -1.4395   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.3085    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -0.6896    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -1.9342    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -2.6552   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -2.1722   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.5240   -2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.4073   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -1.1696   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -1.8668    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  9 36  1  0
 36  2  1  0
 34 13  1  0
 34 16  1  0
 31 18  1  0
 29 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.000   6.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.223   5.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.996  10.193   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.631   7.551   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.051   8.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.161   6.546   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.526   9.188   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.215   5.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.416  11.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.714   5.977   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.945  10.615   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.431   4.385   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.839   1.221   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.137   0.454   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.580   7.972   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6    9                                                       
CONECT    6    5   20                                                       
CONECT    7   10   17                                                       
CONECT    8   11   19                                                       
CONECT    9    5   28                                                       
CONECT   10    7   24                                                       
CONECT   11    8   27                                                       
CONECT   12   15   22                                                       
CONECT   13   18   21                                                       
CONECT   14   16   29                                                       
CONECT   15    1   12   16                                                  
CONECT   16   14   15   23                                                  
CONECT   17    7   18   25                                                  
CONECT   18   13   17   27                                                  
CONECT   19    8   24   26                                                  
CONECT   20    6   25   30                                                  
CONECT   21   13   28   31                                                  
CONECT   22   12   26   36                                                  
CONECT   23   16   32   36                                                  
CONECT   24    2   10   19   27                                             
CONECT   25    3   17   20   28                                             
CONECT   26    4   19   22   33                                             
CONECT   27   11   18   24   34                                             
CONECT   28    9   21   25   35                                             
CONECT   29   14                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   23                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0033198
HETATM    1  C1  UNL     1       7.521  -0.676   0.992  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.254  -0.055   0.457  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.227   1.262   0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.396   2.044   0.917  1.00  0.00           C  
HETATM    5  O1  UNL     1       7.919   2.856  -0.080  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.020   1.924  -0.060  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.972   3.156  -0.091  1.00  0.00           O  
HETATM    8  O3  UNL     1       3.983   1.071  -0.475  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.855  -0.202   0.173  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.683  -0.962  -0.468  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.778  -2.356   0.074  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.055  -1.038  -1.811  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.471  -0.219  -0.231  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.546   1.155  -0.860  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.097   1.502  -1.247  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.642   0.602  -0.322  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.247   0.988   0.985  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.080   0.555  -0.388  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.768   0.866  -1.681  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.219   1.212  -1.335  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.259   2.617  -1.275  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.718   0.652  -0.078  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.713   1.608   0.970  1.00  0.00           O  
HETATM   24  C17 UNL     1      -6.215   0.306  -0.194  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.753   0.039   1.171  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.783  -0.236   2.246  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.443  -0.721   1.822  1.00  0.00           C  
HETATM   28  O8  UNL     1      -3.746  -1.149   2.720  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.071  -0.649   0.388  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.823  -1.824  -0.268  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.653  -0.799   0.057  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.736  -1.339   1.075  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.429  -1.732   0.419  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.121  -0.719  -0.551  1.00  0.00           C  
HETATM   35  C27 UNL     1       0.010  -1.195  -1.946  1.00  0.00           C  
HETATM   36  C28 UNL     1       5.142  -0.915  -0.013  1.00  0.00           C  
HETATM   37  H1  UNL     1       8.375  -0.383   0.375  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.650  -0.405   2.054  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.402  -1.782   0.961  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.037   2.707   1.735  1.00  0.00           H  
HETATM   41  H5  UNL     1       8.185   1.404   1.311  1.00  0.00           H  
HETATM   42  H6  UNL     1       7.224   3.089  -0.734  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.679  -0.052   1.247  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.663  -2.884  -0.341  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.896  -2.390   1.179  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.905  -2.991  -0.160  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.570  -0.242  -2.094  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.411   0.040   0.901  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.093   1.167  -1.824  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.902   1.935  -0.139  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.095   2.565  -0.958  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.102   1.420  -2.304  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.065   1.939   1.049  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.500   1.287   0.365  1.00  0.00           H  
HETATM   55  H19 UNL     1      -2.875  -0.042  -2.346  1.00  0.00           H  
HETATM   56  H20 UNL     1      -2.320   1.676  -2.256  1.00  0.00           H  
HETATM   57  H21 UNL     1      -4.903   0.930  -2.178  1.00  0.00           H  
HETATM   58  H22 UNL     1      -4.504   2.999  -2.164  1.00  0.00           H  
HETATM   59  H23 UNL     1      -4.594   2.520   0.619  1.00  0.00           H  
HETATM   60  H24 UNL     1      -6.404  -0.492  -0.910  1.00  0.00           H  
HETATM   61  H25 UNL     1      -6.662   1.236  -0.658  1.00  0.00           H  
HETATM   62  H26 UNL     1      -7.565  -0.747   1.122  1.00  0.00           H  
HETATM   63  H27 UNL     1      -7.330   0.966   1.474  1.00  0.00           H  
HETATM   64  H28 UNL     1      -6.207  -1.063   2.891  1.00  0.00           H  
HETATM   65  H29 UNL     1      -5.681   0.624   2.973  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.760  -2.049   0.234  1.00  0.00           H  
HETATM   67  H31 UNL     1      -4.854  -1.733  -1.355  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.149  -2.710  -0.063  1.00  0.00           H  
HETATM   69  H33 UNL     1      -2.527  -1.440  -0.869  1.00  0.00           H  
HETATM   70  H34 UNL     1      -2.142  -2.309   1.498  1.00  0.00           H  
HETATM   71  H35 UNL     1      -1.541  -0.690   1.947  1.00  0.00           H  
HETATM   72  H36 UNL     1       0.281  -1.934   1.255  1.00  0.00           H  
HETATM   73  H37 UNL     1      -0.667  -2.655  -0.151  1.00  0.00           H  
HETATM   74  H38 UNL     1      -0.566  -2.172  -2.022  1.00  0.00           H  
HETATM   75  H39 UNL     1      -0.553  -0.524  -2.625  1.00  0.00           H  
HETATM   76  H40 UNL     1       0.958  -1.407  -2.462  1.00  0.00           H  
HETATM   77  H41 UNL     1       5.363  -1.170  -1.070  1.00  0.00           H  
HETATM   78  H42 UNL     1       5.217  -1.867   0.558  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   36
CONECT    3    4    6
CONECT    4    5   40   41
CONECT    5   42
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   36   43
CONECT   10   11   12   13
CONECT   11   44   45   46
CONECT   12   47
CONECT   13   14   34   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   18   34
CONECT   17   53
CONECT   18   19   31   54
CONECT   19   20   55   56
CONECT   20   21   22   57
CONECT   21   58
CONECT   22   23   24   29
CONECT   23   59
CONECT   24   25   60   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28   28   29
CONECT   29   30   31
CONECT   30   66   67   68
CONECT   31   32   69
CONECT   32   33   70   71
CONECT   33   34   72   73
CONECT   34   35
CONECT   35   74   75   76
CONECT   36   77   78
END

HMDB0033198
     RDKit          3D
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide
 78 82  0  0  0  0  0  0  0  0999 V2000
    7.5213   -0.6757    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -0.0546    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267    1.2618    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    2.0443    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189    2.8555   -0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    1.9239   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    3.1564   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    1.0709   -0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -0.2017    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.9618   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -2.3562    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.0376   -1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -0.2190   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    1.1550   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    1.5023   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    0.6016   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.9883    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.5546   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    0.8659   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    1.2118   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    2.6173   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    0.6524   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    1.6085    0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    0.3061   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529    0.0391    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -0.2364    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -0.7212    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -1.1491    2.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.6493    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -1.8243   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -0.7991    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -1.3395    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.7320    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -0.7185   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -1.1948   -1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -0.9150   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3752   -0.3834    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -0.4046    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017   -1.7820    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374    2.7065    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.4039    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    3.0887   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -0.0519    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -2.8845   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -2.3899    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -2.9913   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.2415   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    0.0398    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    1.1673   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    1.9351   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    2.5652   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    1.4201   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    1.9388    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.2871    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.0425   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    1.6760   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    0.9295   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036    2.9991   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    2.5198    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -0.4921   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    1.2359   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5650   -0.7467    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3304    0.9657    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073   -1.0629    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807    0.6238    2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604   -2.0492    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542   -1.7329   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -2.7097   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -1.4395   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.3085    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -0.6896    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -1.9342    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -2.6552   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -2.1722   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.5240   -2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.4073   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -1.1696   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -1.8668    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  9 36  1  0
 36  2  1  0
 34 13  1  0
 34 16  1  0
 31 18  1  0
 29 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5a,6b,14a,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide	Generator
(5Α,6β,14α,20R,22R)-5,6,14,20,27-pentahydroxy-1-oxowith-24-enolide	Generator

Chemical Formula

C₂₈H₄₂O₈

Average Molecular Weight

506.6283

Monoisotopic Molecular Weight

506.28796832

IUPAC Name

6-(1-hydroxy-1-{7,8,11-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

6-(1-hydroxy-1-{7,8,11-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

CAS Registry Number

222609-97-4

SMILES

CC1=C(CO)C(=O)OC(C1)C(C)(O)C1CCC2(O)C3CC(O)C4(O)CCCC(=O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H42O8/c1-15-12-22(36-23(32)16(15)14-29)26(4,33)19-8-11-27(34)18-13-21(31)28(35)9-5-6-20(30)25(28,3)17(18)7-10-24(19,27)2/h17-19,21-22,29,31,33-35H,5-14H2,1-4H3

InChI Key

AYSGOPOJGPEGSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
26-hydroxysteroid
20-hydroxysteroid
14-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
Dihydropyranone
Pyran
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Ketone
Oxacycle
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033198)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0033198)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033198)

Source

Endogenous

Endogenous (HMDB: HMDB0033198)

Plant

Plant (HMDB: HMDB0033198)

Animal

Animal (HMDB: HMDB0033198)

Exogenous

Food

Food (HMDB: HMDB0033198)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0033198)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033198)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033198)

Lipid metabolism pathway (HMDB: HMDB0033198)

Cellular process

Cell signaling (HMDB: HMDB0033198)

Biochemical process

Lipid transport (HMDB: HMDB0033198)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033198)

Molecular messenger

Signaling molecule (HMDB: HMDB0033198)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033198)

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	0.44 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.18	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	131.31 m³·mol⁻¹	ChemAxon
Polarizability	55.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	213.081	31661259
DarkChem	[M-H]-	208.574	31661259
DeepCCS	[M-2H]-	249.195	30932474
DeepCCS	[M+Na]+	224.62	30932474
AllCCS	[M+H]+	218.4	32859911
AllCCS	[M+H-H2O]+	216.8	32859911
AllCCS	[M+NH4]+	219.9	32859911
AllCCS	[M+Na]+	220.3	32859911
AllCCS	[M-H]-	219.4	32859911
AllCCS	[M+Na-2H]-	221.7	32859911
AllCCS	[M+HCOO]-	224.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide	CC1=C(CO)C(=O)OC(C1)C(C)(O)C1CCC2(O)C3CC(O)C4(O)CCCC(=O)C4(C)C3CCC12C	3322.4	Standard polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide	CC1=C(CO)C(=O)OC(C1)C(C)(O)C1CCC2(O)C3CC(O)C4(O)CCCC(=O)C4(C)C3CCC12C	3817.2	Standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide	CC1=C(CO)C(=O)OC(C1)C(C)(O)C1CCC2(O)C3CC(O)C4(O)CCCC(=O)C4(C)C3CCC12C	4534.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TMS,isomer #1	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4354.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TMS,isomer #2	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4371.9	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TMS,isomer #3	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4401.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TMS,isomer #4	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4385.0	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TMS,isomer #5	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4366.7	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TMS,isomer #6	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4335.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #1	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4304.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #10	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4349.2	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #11	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4302.7	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #12	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4266.1	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #13	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4310.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #14	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4237.3	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #15	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4220.9	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #2	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4322.6	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #3	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4305.0	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #4	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4281.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #5	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4242.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #6	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4368.9	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #7	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4327.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #8	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4297.0	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TMS,isomer #9	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4283.9	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #1	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4238.7	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #10	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4103.0	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #11	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4251.2	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #12	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4201.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #13	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4185.6	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #14	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4208.3	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #15	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4157.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #16	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4134.9	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #17	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4188.2	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #18	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4110.2	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #19	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4078.7	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #2	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4207.3	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #20	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4099.7	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #3	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4191.2	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #4	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4155.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #5	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4194.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #6	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4164.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #7	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4113.1	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #8	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4186.0	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TMS,isomer #9	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4103.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #1	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4129.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #10	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	3970.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #11	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4119.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #12	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4068.2	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #13	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4018.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #14	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4022.7	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #15	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	3967.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #2	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4092.7	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #3	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4045.9	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #4	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4096.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #5	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4025.7	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #6	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	4027.6	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #7	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4073.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #8	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	3989.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,4TMS,isomer #9	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	3970.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,5TMS,isomer #1	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4044.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,5TMS,isomer #2	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	3970.1	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,5TMS,isomer #3	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	3941.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,5TMS,isomer #4	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	3931.0	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,5TMS,isomer #5	CC1=C(CO[Si](C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	3892.6	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,5TMS,isomer #6	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C)C2CCC3(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C5(O[Si](C)(C)C)CCC=C(O[Si](C)(C)C)C5(C)C4CCC23C)C1	3932.0	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TBDMS,isomer #1	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4587.0	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TBDMS,isomer #2	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4602.6	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TBDMS,isomer #3	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4620.6	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TBDMS,isomer #4	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C(C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4612.2	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TBDMS,isomer #5	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C(C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4580.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,1TBDMS,isomer #6	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4561.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #1	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4764.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #10	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4779.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #11	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O)C5(O[Si](C)(C)C(C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4740.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #12	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4713.9	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #13	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C(C)(C)C)C5(O[Si](C)(C)C(C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4749.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #14	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C(C)(C)C)C5(O)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4688.9	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #15	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C(C)(C)C)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4657.7	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #2	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4757.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #3	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C(C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4733.9	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #4	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C(C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4701.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #5	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4686.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #6	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4815.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #7	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C(C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4788.2	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #8	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C(C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4748.1	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,2TBDMS,isomer #9	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4741.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #1	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4902.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #10	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C(C)(C)C)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4724.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #11	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4927.9	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #12	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O)C5(O[Si](C)(C)C(C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4875.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #13	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4859.9	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #14	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C(C)(C)C)C5(O[Si](C)(C)C(C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4875.0	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #15	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C(C)(C)C)C5(O)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4828.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #16	CC1=C(CO)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C(C)(C)C)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4798.0	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #17	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C5(O[Si](C)(C)C(C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4838.1	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #18	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C5(O)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4777.7	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #19	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O)C5(O[Si](C)(C)C(C)(C)C)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4739.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #2	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O)C4CC(O[Si](C)(C)C(C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4874.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #20	CC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C(C)(C)C)C5(O[Si](C)(C)C(C)(C)C)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4752.0	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #3	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O)C4CC(O)C5(O[Si](C)(C)C(C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4839.4	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #4	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2CCC3(O)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4830.3	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #5	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C5(O)CCCC(=O)C5(C)C4CCC23C)C1	4851.6	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #6	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O)C5(O[Si](C)(C)C(C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4798.8	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #7	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O[Si](C)(C)C(C)(C)C)C4CC(O)C5(O)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4771.6	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #8	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C(C)(C)C)C5(O[Si](C)(C)C(C)(C)C)CCCC(=O)C5(C)C4CCC23C)C1	4807.5	Semi standard non polar	33892256
(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide,3TBDMS,isomer #9	CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C(C)(O)C2CCC3(O)C4CC(O[Si](C)(C)C(C)(C)C)C5(O)CCC=C(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC23C)C1	4751.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-1246900000-9b83d706ba13049f34e7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide GC-MS (2 TMS) - 70eV, Positive	splash10-0079-2243419000-56842deecb780fba4f2d	2017-10-06	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 - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 10V, Positive-QTOF	splash10-0079-0001920000-a97e8a0ae06c93eb9086	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 20V, Positive-QTOF	splash10-05fr-2124900000-e53bd18dae7d0bd7c684	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 40V, Positive-QTOF	splash10-007p-9137500000-29936e31d1747660a44a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 10V, Negative-QTOF	splash10-0a4i-0002970000-35ce10a76bc9045f0551	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 20V, Negative-QTOF	splash10-0zor-0608910000-127a8851953f382b7752	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 40V, Negative-QTOF	splash10-001r-9302000000-c80b1af715f919ea3d81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 10V, Negative-QTOF	splash10-0a4i-0000390000-1f00086190caef706c1c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 20V, Negative-QTOF	splash10-0a6u-1203910000-abc9a4684b146453ca01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 40V, Negative-QTOF	splash10-014i-9700810000-49785d57e2a489ae9504	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 10V, Positive-QTOF	splash10-0a4r-0000970000-8de23dbacd6b265cfb77	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 20V, Positive-QTOF	splash10-00kb-8905000000-9a55c16b4438fbcaca8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide 40V, Positive-QTOF	splash10-0095-7924000000-5937c4a4c056d0b539d1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011210

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

78385401

PDB ID

Not Available

ChEBI ID

175884

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 (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide (HMDB0033198)

MOL for HMDB0033198 ((5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide)

3D MOL for HMDB0033198 ((5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide)

3D SDF for HMDB0033198 ((5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide)

3D-SDF for HMDB0033198 ((5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide)

PDB for HMDB0033198 ((5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide)

3D PDB for HMDB0033198 ((5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide)

SMILES for HMDB0033198 ((5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide)

INCHI for HMDB0033198 ((5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide)

Structure for HMDB0033198 ((5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide)

3D Structure for HMDB0033198 ((5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra