Hmdb loader

Showing metabocard for 22-Deoxoisocucurbitacin D (HMDB0034704)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:36:22 UTC
Update Date2022-03-07 02:54:12 UTC
HMDB IDHMDB0034704
Secondary Accession Numbers
  • HMDB34704
Metabolite Identification
Common Name22-Deoxoisocucurbitacin D
Description22-Deoxoisocucurbitacin D belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. 22-Deoxoisocucurbitacin D is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862607
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034704 (22-Deoxoisocucurbitacin D)


  Mrv0541 02241208532D          

 36 39  0  0  0  0            999 V2000
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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034704 (22-Deoxoisocucurbitacin D)

HMDB0034704
     RDKit          3D
22-Deoxoisocucurbitacin D
 82 85  0  0  0  0  0  0  0  0999 V2000
    8.2082   -0.5007    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8112    0.8163   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    0.2896   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 80  1  0
 36 81  1  0
 36 82  1  0
M  END
Download

3D SDF for HMDB0034704 (22-Deoxoisocucurbitacin D)


  Mrv0541 02241208532D          

 36 39  0  0  0  0            999 V2000
   -3.7352   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0228    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365    1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365    0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034704

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)\C=C\CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+

> <INCHI_KEY>
LTAMPOZNZZLEID-FMIVXFBMSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.6826

> <EXACT_MASS>
502.329439204

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.96803302242243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-4,17-dione

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
2.4875634399999993

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.422411746103194

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.905674642692404

> <JCHEM_PKA_STRONGEST_BASIC>
-1.582275804720204

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
141.17010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-4,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034704 (22-Deoxoisocucurbitacin D)

HMDB0034704
     RDKit          3D
22-Deoxoisocucurbitacin D
 82 85  0  0  0  0  0  0  0  0999 V2000
    8.2082   -0.5007    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479    0.5789    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    1.0308    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557    1.6324   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    0.0290    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    0.8163   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    0.2896   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.5950    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -0.0325    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    1.9911    0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    0.5063   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.4686   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    2.7864   -0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.0133   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -0.4927   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -0.8314   -2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -1.2281   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -0.5607   -2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    0.2458   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.2878   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.5310    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -1.1786    1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -0.4635    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -0.4326    3.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916    0.2250    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8957    0.8679    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    1.1309    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571    2.0237   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515    2.0220    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -1.6209   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -2.6821   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -2.2090    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -3.3407    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -1.2988    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -0.7777   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -1.9092   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134   -0.0736    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551   -0.9719   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9957   -1.2324    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7390    1.9008    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    0.2284    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    1.3651    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    1.3596   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -1.0397   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    1.8782    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602   -0.7723   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.8945   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -1.0391    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.5685    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    0.0663    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    2.1180    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    0.9890    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    1.4381   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    3.2837   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    1.3910   -2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    1.4249   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -0.4185   -3.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -1.9194   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -0.3164   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -2.2249   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134   -1.3062   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    0.1185   -3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    0.8900   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    0.1879    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -2.2233    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642   -1.2611    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -0.6049    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707    0.3909    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509    2.6329    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3711    1.4578   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387    2.7164   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    2.4099    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    1.4578    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855    2.8790    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5385   -2.2710   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -3.0976   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855   -3.5704    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -1.8527    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.4460    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -2.2684   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -2.7897   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433   -1.7985   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 21 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 11  1  0
 35 15  1  0
 30 17  1  0
 27 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
M  END
Download

PDB for HMDB0034704 (22-Deoxoisocucurbitacin D)

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      -6.972  -1.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.972  -2.607   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.635  -3.380   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.300  -2.607   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.300  -1.059   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.635  -0.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.965  -3.380   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.628  -2.607   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.628  -1.059   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.965  -0.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.298  -0.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.298   1.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.628   2.009   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.965   1.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.163  -0.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.054   0.481   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.163   1.711   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.405  -4.715   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.865  -4.715   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.307  -3.380   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.307  -0.291   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.300   2.024   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.298   2.789   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.965  -1.832   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.298  -1.832   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.594   0.481   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.645   3.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.978   3.942   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.310   3.174   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.643   3.942   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.975   3.174   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.307   3.942   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.975   1.634   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.307   2.404   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.311   3.942   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.645   4.715   0.000  0.00  0.00           O+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4   18   19                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   24                                             
CONECT   11    9   12   15   25                                             
CONECT   12   11   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   10   13   22                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   12   16   27                                                  
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20    2                                                            
CONECT   21    1                                                            
CONECT   22   14                                                            
CONECT   23   12                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   16                                                            
CONECT   27   17   28   35   36                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   27                                                            
CONECT   36   27                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END
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3D PDB for HMDB0034704 (22-Deoxoisocucurbitacin D)

COMPND    HMDB0034704
HETATM    1  C1  UNL     1       8.208  -0.501   0.527  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.148   0.579   0.595  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.057   1.031   2.028  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.556   1.632  -0.220  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.858   0.029   0.086  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.811   0.816  -0.133  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.490   0.290  -0.648  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.422   0.595   0.356  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.671  -0.033   1.707  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.617   1.991   0.613  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.020   0.506  -0.077  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.697   1.469  -1.226  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.655   2.786  -0.752  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.719   1.013  -1.546  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.572  -0.493  -1.495  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.111  -0.831  -2.839  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.856  -1.228  -1.514  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.890  -0.561  -2.355  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.868   0.246  -1.583  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.992   0.288  -0.279  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.092  -0.531   0.578  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.806  -1.179   1.747  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.999  -0.464   2.207  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.259  -0.433   3.397  1.00  0.00           O  
HETATM   25  C21 UNL     1      -5.892   0.225   1.215  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.896   0.868   1.899  1.00  0.00           O  
HETATM   27  C22 UNL     1      -5.001   1.131   0.424  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.757   2.024  -0.522  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.251   2.022   1.392  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.458  -1.621  -0.212  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.504  -2.682  -0.490  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.360  -2.209   0.622  1.00  0.00           C  
HETATM   33  O6  UNL     1      -1.447  -3.341   1.004  1.00  0.00           O  
HETATM   34  C28 UNL     1      -0.249  -1.299   0.891  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.384  -0.778  -0.392  1.00  0.00           C  
HETATM   36  C30 UNL     1       1.268  -1.909  -0.840  1.00  0.00           C  
HETATM   37  H1  UNL     1       9.213  -0.074   0.716  1.00  0.00           H  
HETATM   38  H2  UNL     1       8.255  -0.972  -0.476  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.996  -1.232   1.338  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.739   1.901   2.146  1.00  0.00           H  
HETATM   41  H5  UNL     1       7.427   0.228   2.707  1.00  0.00           H  
HETATM   42  H6  UNL     1       6.045   1.365   2.300  1.00  0.00           H  
HETATM   43  H7  UNL     1       7.369   1.360  -1.166  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.764  -1.040  -0.113  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.951   1.878   0.080  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.660  -0.772  -0.836  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.283   0.895  -1.552  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.073  -1.039   1.682  1.00  0.00           H  
HETATM   49  H13 UNL     1       3.407   0.569   2.320  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.713   0.066   2.289  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.318   2.118   1.283  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.430   0.989   0.773  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.391   1.438  -2.048  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.477   3.284  -0.970  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.925   1.391  -2.564  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.377   1.425  -0.788  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.592  -0.418  -3.622  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.116  -1.919  -3.018  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.047  -0.316  -2.994  1.00  0.00           H  
HETATM   60  H24 UNL     1      -1.653  -2.225  -2.025  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.513  -1.306  -2.936  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.487   0.119  -3.134  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.582   0.890  -2.133  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.370   0.188   1.015  1.00  0.00           H  
HETATM   65  H29 UNL     1      -4.103  -2.223   1.526  1.00  0.00           H  
HETATM   66  H30 UNL     1      -3.064  -1.261   2.584  1.00  0.00           H  
HETATM   67  H31 UNL     1      -6.308  -0.605   0.580  1.00  0.00           H  
HETATM   68  H32 UNL     1      -7.771   0.391   1.749  1.00  0.00           H  
HETATM   69  H33 UNL     1      -6.451   2.633   0.092  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.371   1.458  -1.248  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.039   2.716  -0.983  1.00  0.00           H  
HETATM   72  H36 UNL     1      -3.347   2.410   0.894  1.00  0.00           H  
HETATM   73  H37 UNL     1      -3.930   1.458   2.288  1.00  0.00           H  
HETATM   74  H38 UNL     1      -4.885   2.879   1.725  1.00  0.00           H  
HETATM   75  H39 UNL     1      -4.539  -2.271  -0.466  1.00  0.00           H  
HETATM   76  H40 UNL     1      -3.392  -3.098  -1.535  1.00  0.00           H  
HETATM   77  H41 UNL     1      -3.386  -3.570   0.172  1.00  0.00           H  
HETATM   78  H42 UNL     1       0.548  -1.853   1.452  1.00  0.00           H  
HETATM   79  H43 UNL     1      -0.510  -0.446   1.550  1.00  0.00           H  
HETATM   80  H44 UNL     1       1.963  -2.268  -0.040  1.00  0.00           H  
HETATM   81  H45 UNL     1       0.560  -2.790  -0.966  1.00  0.00           H  
HETATM   82  H46 UNL     1       1.743  -1.799  -1.808  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4    5
CONECT    3   40   41   42
CONECT    4   43
CONECT    5    6    6   44
CONECT    6    7   45
CONECT    7    8   46   47
CONECT    8    9   10   11
CONECT    9   48   49   50
CONECT   10   51
CONECT   11   12   35   52
CONECT   12   13   14   53
CONECT   13   54
CONECT   14   15   55   56
CONECT   15   16   17   35
CONECT   16   57   58   59
CONECT   17   18   30   60
CONECT   18   19   61   62
CONECT   19   20   20   63
CONECT   20   21   27
CONECT   21   22   30   64
CONECT   22   23   65   66
CONECT   23   24   24   25
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   29
CONECT   28   69   70   71
CONECT   29   72   73   74
CONECT   30   31   32
CONECT   31   75   76   77
CONECT   32   33   33   34
CONECT   34   35   78   79
CONECT   35   36
CONECT   36   80   81   82
END
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SMILES for HMDB0034704 (22-Deoxoisocucurbitacin D)

CC(C)(O)\C=C\CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C
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INCHI for HMDB0034704 (22-Deoxoisocucurbitacin D)

InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC30H46O6
Average Molecular Weight502.6826
Monoisotopic Molecular Weight502.329439204
IUPAC Name14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-4,17-dione
Traditional Name14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-4,17-dione
CAS Registry Number15371-77-4
SMILES
CC(C)(O)\C=C\CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C
InChI Identifier
InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+
InChI KeyLTAMPOZNZZLEID-FMIVXFBMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCucurbitacins
Direct ParentCucurbitacins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP3.73ALOGPS
logP2.49ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.91ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity141.17 m³·mol⁻¹ChemAxon
Polarizability56.97 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+214.8531661259
DarkChem[M-H]-209.56631661259
DeepCCS[M-2H]-254.50130932474
DeepCCS[M+Na]+229.82330932474
AllCCS[M+H]+219.632859911
AllCCS[M+H-H2O]+218.032859911
AllCCS[M+NH4]+221.132859911
AllCCS[M+Na]+221.532859911
AllCCS[M-H]-221.432859911
AllCCS[M+Na-2H]-224.232859911
AllCCS[M+HCOO]-227.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
22-Deoxoisocucurbitacin DCC(C)(O)\C=C\CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C3427.8Standard polar33892256
22-Deoxoisocucurbitacin DCC(C)(O)\C=C\CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C3565.3Standard non polar33892256
22-Deoxoisocucurbitacin DCC(C)(O)\C=C\CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C3848.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
22-Deoxoisocucurbitacin D,1TMS,isomer #1CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C4200.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TMS,isomer #2CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C4094.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TMS,isomer #3CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C4083.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TMS,isomer #4CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C4127.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TMS,isomer #5CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C3959.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TMS,isomer #6CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C4086.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TMS,isomer #7CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3953.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #1CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C4125.0Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #10CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C3926.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #11CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3785.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #12CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C3952.1Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #13CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C3777.4Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #14CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C3907.4Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #15CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3764.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #16CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C3822.1Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #17CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C3988.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #18CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3829.0Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #19CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3677.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #2CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C4103.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #20CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3806.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #3CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C4153.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #4CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C4024.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #5CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C4137.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #6CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3979.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #7CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C3957.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #8CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C3970.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TMS,isomer #9CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C3809.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #1CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3974.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #10CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3893.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #11CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C4010.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #12CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3875.4Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #13CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3746.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #14CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3864.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #15CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C3842.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #16CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C3696.0Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #17CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C3782.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #18CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3642.4Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #19CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C3694.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #2CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3987.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #20CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C3819.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #21CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3689.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #22CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3536.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #23CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3649.4Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #24CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C3657.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #25CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C3806.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #26CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3677.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #27CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3522.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #28CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3634.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #29CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3555.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #3CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3878.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #30CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3702.0Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #4CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3950.1Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #5CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3823.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #6CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3974.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #7CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3859.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #8CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3942.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TMS,isomer #9CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3817.0Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #1CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3902.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #10CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3779.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #11CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3869.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #12CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3757.4Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #13CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3627.0Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #14CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3708.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #15CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3654.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #16CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3775.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #17CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C3633.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #18CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C3718.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #19CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3593.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #2CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3811.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #20CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3455.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #21CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3529.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #22CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3463.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #23CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3566.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #24CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3444.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #25CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3560.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #3CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3856.0Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #4CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3715.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #5CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3806.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #6CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3876.1Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #7CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3765.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #8CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3634.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,4TMS,isomer #9CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3714.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #1CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3733.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #1CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3823.4Standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #10CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3417.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #10CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3593.0Standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #11CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3498.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #11CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C3551.5Standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #2CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3816.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #2CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C3788.8Standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #3CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3680.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #3CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3731.1Standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #4CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3564.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #4CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3724.9Standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #5CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3610.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #5CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3629.4Standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #6CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3566.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #6CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3694.3Standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #7CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3648.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #7CC(C)(/C=C/CC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3650.3Standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #8CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3550.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #8CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3634.0Standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #9CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3645.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,5TMS,isomer #9CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C3593.5Standard non polar33892256
22-Deoxoisocucurbitacin D,1TBDMS,isomer #1CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4416.1Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TBDMS,isomer #2CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C4319.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TBDMS,isomer #3CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C4309.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TBDMS,isomer #4CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C4332.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TBDMS,isomer #5CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C4217.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TBDMS,isomer #6CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C4314.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,1TBDMS,isomer #7CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4176.1Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #1CC(C)(/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4560.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #10CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C4409.4Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #11CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4244.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #12CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C4385.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #13CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C4247.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #14CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C4388.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #15CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4218.4Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #16CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C4294.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #17CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C4444.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #18CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4252.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #19CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4131.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #2CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4538.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #20CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4247.0Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #3CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4563.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #4CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4469.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #5CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4578.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #6CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C)O[Si](C)(C)C(C)(C)C4406.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #7CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C4411.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #8CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C4400.0Semi standard non polar33892256
22-Deoxoisocucurbitacin D,2TBDMS,isomer #9CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C4280.4Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #1CC(C)(/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4660.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #10CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4560.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #11CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4677.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #12CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C)O[Si](C)(C)C(C)(C)C4525.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #13CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C)O[Si](C)(C)C(C)(C)C4405.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #14CC(C)(/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C)O[Si](C)(C)C(C)(C)C4503.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #15CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C4513.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #16CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C4369.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #17CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C4476.4Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #18CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4327.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #19CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C4381.5Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #2CC(C)(/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4661.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #20CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C4502.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #21CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4363.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #22CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4204.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #23CC(C)(O)/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4302.6Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #24CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C4347.8Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #25CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C4474.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #26CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4341.0Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #27CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4173.1Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #28CC(C)(O)/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4260.0Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #29CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4212.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #3CC(C)(/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4552.4Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #30CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C4327.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #4CC(C)(/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4661.3Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #5CC(C)(/C=C/CC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C)O[Si](C)(C)C(C)(C)C4490.7Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #6CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4630.2Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #7CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4507.9Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #8CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C(C)(C)C)C(O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C4616.1Semi standard non polar33892256
22-Deoxoisocucurbitacin D,3TBDMS,isomer #9CC(C)(/C=C/CC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C)O[Si](C)(C)C(C)(C)C4468.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 22-Deoxoisocucurbitacin D GC-MS (Non-derivatized) - 70eV, Positivesplash10-01pc-1002900000-b2154e8afb4ff3ad20732017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Deoxoisocucurbitacin D GC-MS (2 TMS) - 70eV, Positivesplash10-001i-1101319000-02fe1d2987b3d16589f62017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 10V, Positive-QTOFsplash10-014r-0000900000-2eecd9e6a05fe3cb00202016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 20V, Positive-QTOFsplash10-014i-1102900000-a9d63c6df4b4465c27ef2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 40V, Positive-QTOFsplash10-02t9-4122900000-a2c2e4add567e5436a622016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 10V, Negative-QTOFsplash10-0udi-0100790000-e63e7db8d35fb2ebfae12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 20V, Negative-QTOFsplash10-0kal-1408930000-cb2816e6cd01c33cb1562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 40V, Negative-QTOFsplash10-052f-1009200000-7ca5b4bdf0c7fa1e55512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 10V, Negative-QTOFsplash10-0udi-0000090000-f78590c58887ccbd2f8b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 20V, Negative-QTOFsplash10-0udi-0502590000-d57838692e41b549e8ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 40V, Negative-QTOFsplash10-0fi0-0904740000-489414a5941149c9a0822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 10V, Positive-QTOFsplash10-014r-0000900000-2db12e394d29fbea888f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 20V, Positive-QTOFsplash10-00p0-3602900000-92de356e399f216d7e162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Deoxoisocucurbitacin D 40V, Positive-QTOFsplash10-014i-9856300000-1dd308c4c7292969de862021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013237
KNApSAcK IDNot Available
Chemspider ID4583762
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5474792
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.