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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:36:27 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034705

Secondary Accession Numbers

HMDB34705

Metabolite Identification

Common Name

22-Deoxocucurbitacin D

Description

22-Deoxocucurbitacin 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-Deoxocucurbitacin D is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241210522D          

 36 39  0  0  0  0            999 V2000
   -3.6016   -0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3155   -0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169   -1.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4624   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0399   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6016    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    2.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    1.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    0.2373    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 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
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 16 36  1  0  0  0  0
 17 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END

HMDB0034705
     RDKit          3D
22-Deoxocucurbitacin D
 82 85  0  0  0  0  0  0  0  0999 V2000
    8.0813    0.0430   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
M  END


  Mrv0541 02241210522D          

 36 39  0  0  0  0            999 V2000
   -3.6016   -0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0247    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    2.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    1.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    0.2373    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 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  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 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034705

> <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/h9-10,12,18-21,23,31-32,35-36H,11,13-16H2,1-8H3/b12-9+

> <INCHI_KEY>
IJFYQSUPMMVTOA-FMIVXFBMSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.6826

> <EXACT_MASS>
502.329439204

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.04695476191296

> <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]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,17-dione

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.8435903439999994

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.44124838712823

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.325214792560246

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5822758630899574

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
141.37590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034705
     RDKit          3D
22-Deoxocucurbitacin D
 82 85  0  0  0  0  0  0  0  0999 V2000
    8.0813    0.0430   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090   -1.0218   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -1.4681    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -2.0903   -2.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -0.3716   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243   -0.1179    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    0.5449    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.3639    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.5966    2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.6735    0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    0.0832    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    1.3338    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    1.1081    3.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    2.0169    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    0.8911    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -0.0784    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    1.3284   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    2.1246    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    1.5673    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    0.4709    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -0.3324   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -1.7183   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386   -2.3424   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -3.1926   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727   -1.2831   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976   -1.4489   -1.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471   -0.0667    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334   -0.3458    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146    1.0158   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.3021   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    0.9978   -2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.7349   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -1.4811   -2.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -0.9210   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    0.3223   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    1.2079   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   -0.4092   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727    0.7367   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329    0.6638   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522   -2.3964    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895   -0.6852    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155   -1.7208    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -1.6997   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -0.0806   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707   -0.3972    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.4257    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    0.9631   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    0.3377    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -1.3664    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -0.9006    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -1.7747   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.7151    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    2.0688    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    1.6224    3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    2.9078    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    2.2632    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    0.0777    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.1432    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -1.1286    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    2.1284   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    2.3809    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    3.1492   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    2.0858    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4799   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -2.3927   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -1.7390    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880   -2.9608    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9747   -3.3065   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1908    0.6485    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882   -0.8926    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -0.8907    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426    1.5677   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8115    0.5817   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    1.7542    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    1.9720   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    1.2197   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    0.3597   -3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -1.7620   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -1.1849   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    2.1083   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    1.4736   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.5350   -2.0078 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  1  0
 23 25  1  0
 25 26  2  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
 23 67  1  0
 24 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

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      -6.723  -1.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.723  -2.639   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.393  -3.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.062  -2.639   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.062  -1.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.393  -0.332   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.730  -3.409   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.400  -2.639   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.400  -1.098   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.730  -0.332   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.074  -0.332   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.074   1.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.400   1.958   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.730   1.200   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.382  -0.802   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.267   0.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.382   1.663   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.056  -0.327   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.058  -3.409   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.163  -4.744   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.622  -4.744   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.730  -1.873   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.062   1.976   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.074  -1.873   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.074   2.741   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.382   3.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.717   3.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.052   3.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.387   3.974   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.723   3.203   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.058   3.974   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.046   3.974   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.382   4.744   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.723   1.663   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.058   2.433   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.808   0.443   0.000  0.00  0.00           O+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4   20   21                                             
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   22                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   25                                             
CONECT   13   12   14                                                       
CONECT   14   10   13   23                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   12   16   26                                                  
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22   10                                                            
CONECT   23   14                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   17   27   32   33                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34   35                                             
CONECT   31   30                                                            
CONECT   32   26                                                            
CONECT   33   26                                                            
CONECT   34   30                                                            
CONECT   35   30                                                            
CONECT   36   16                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0034705
HETATM    1  C1  UNL     1       8.081   0.043  -1.702  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.109  -1.022  -1.179  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.625  -1.468   0.150  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.135  -2.090  -2.072  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.782  -0.372  -1.102  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.124  -0.118   0.007  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.778   0.545   0.035  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.798  -0.364   0.671  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.370  -0.597   2.094  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.860  -1.673   0.115  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.423   0.083   0.866  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.327   1.334   1.703  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.393   1.108   3.068  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.016   2.017   1.281  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.681   0.891   0.550  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.105  -0.078   1.617  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.789   1.328  -0.339  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.759   2.125   0.457  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.085   1.567   0.686  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.455   0.471   0.092  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.648  -0.332  -0.845  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.537  -1.718  -0.270  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.939  -2.342  -0.389  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.007  -3.193  -1.493  1.00  0.00           O  
HETATM   25  C21 UNL     1      -5.973  -1.283  -0.483  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.898  -1.449  -1.255  1.00  0.00           O  
HETATM   27  C22 UNL     1      -5.847  -0.067   0.361  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.033  -0.346   1.826  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.815   1.016  -0.077  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.344   0.302  -1.237  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.634   0.998  -2.588  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.320  -0.735  -1.586  1.00  0.00           C  
HETATM   33  O6  UNL     1      -1.594  -1.481  -2.508  1.00  0.00           O  
HETATM   34  C28 UNL     1      -0.037  -0.921  -0.921  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.485   0.322  -0.243  1.00  0.00           C  
HETATM   36  C30 UNL     1       0.992   1.208  -1.330  1.00  0.00           C  
HETATM   37  H1  UNL     1       8.981  -0.409  -2.132  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.573   0.737  -2.401  1.00  0.00           H  
HETATM   39  H3  UNL     1       8.333   0.664  -0.800  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.152  -2.396   0.529  1.00  0.00           H  
HETATM   41  H5  UNL     1       7.589  -0.685   0.913  1.00  0.00           H  
HETATM   42  H6  UNL     1       8.715  -1.721   0.020  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.896  -1.700  -2.967  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.313  -0.081  -2.037  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.571  -0.397   0.948  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.929   1.426   0.731  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.585   0.963  -0.931  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.842   0.338   2.462  1.00  0.00           H  
HETATM   49  H13 UNL     1       4.164  -1.366   2.050  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.550  -0.901   2.783  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.717  -1.775  -0.365  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.905  -0.715   1.519  1.00  0.00           H  
HETATM   53  H17 UNL     1       2.122   2.069   1.462  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.090   1.622   3.526  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.182   2.908   0.679  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.493   2.263   2.240  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.615   0.078   2.581  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.196   0.143   1.828  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.078  -1.129   1.354  1.00  0.00           H  
HETATM   60  H24 UNL     1      -1.286   2.128  -0.982  1.00  0.00           H  
HETATM   61  H25 UNL     1      -2.333   2.381   1.456  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.921   3.149  -0.011  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.775   2.086   1.370  1.00  0.00           H  
HETATM   64  H28 UNL     1      -4.312  -0.480  -1.753  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.855  -2.393  -0.777  1.00  0.00           H  
HETATM   66  H30 UNL     1      -3.327  -1.739   0.814  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.188  -2.961   0.497  1.00  0.00           H  
HETATM   68  H32 UNL     1      -5.975  -3.307  -1.702  1.00  0.00           H  
HETATM   69  H33 UNL     1      -6.191   0.649   2.324  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.988  -0.893   1.937  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.163  -0.891   2.245  1.00  0.00           H  
HETATM   72  H36 UNL     1      -6.443   1.568  -0.969  1.00  0.00           H  
HETATM   73  H37 UNL     1      -7.811   0.582  -0.247  1.00  0.00           H  
HETATM   74  H38 UNL     1      -6.888   1.754   0.737  1.00  0.00           H  
HETATM   75  H39 UNL     1      -2.094   1.972  -2.646  1.00  0.00           H  
HETATM   76  H40 UNL     1      -3.737   1.220  -2.680  1.00  0.00           H  
HETATM   77  H41 UNL     1      -2.354   0.360  -3.441  1.00  0.00           H  
HETATM   78  H42 UNL     1      -0.013  -1.762  -0.212  1.00  0.00           H  
HETATM   79  H43 UNL     1       0.753  -1.185  -1.689  1.00  0.00           H  
HETATM   80  H44 UNL     1       1.502   2.108  -1.010  1.00  0.00           H  
HETATM   81  H45 UNL     1       0.162   1.474  -2.044  1.00  0.00           H  
HETATM   82  H46 UNL     1       1.611   0.535  -2.008  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   25   67
CONECT   24   68
CONECT   25   26   26   27
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

HMDB0034705
     RDKit          3D
22-Deoxocucurbitacin D
 82 85  0  0  0  0  0  0  0  0999 V2000
    8.0813    0.0430   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090   -1.0218   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -1.4681    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -2.0903   -2.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -0.3716   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243   -0.1179    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    0.5449    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.3639    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.5966    2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.6735    0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    0.0832    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    1.3338    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    1.1081    3.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    2.0169    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    0.8911    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -0.0784    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    1.3284   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    2.1246    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    1.5673    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    0.4709    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -0.3324   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -1.7183   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386   -2.3424   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -3.1926   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727   -1.2831   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976   -1.4489   -1.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471   -0.0667    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334   -0.3458    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146    1.0158   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.3021   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    0.9978   -2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.7349   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -1.4811   -2.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -0.9210   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    0.3223   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    1.2079   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   -0.4092   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727    0.7367   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329    0.6638   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522   -2.3964    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895   -0.6852    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155   -1.7208    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -1.6997   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -0.0806   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707   -0.3972    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.4257    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    0.9631   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    0.3377    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -1.3664    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -0.9006    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -1.7747   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.7151    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    2.0688    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    1.6224    3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    2.9078    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    2.2632    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    0.0777    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.1432    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -1.1286    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    2.1284   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    2.3809    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    3.1492   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    2.0858    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4799   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -2.3927   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -1.7390    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880   -2.9608    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9747   -3.3065   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1908    0.6485    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882   -0.8926    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -0.8907    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426    1.5677   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8115    0.5817   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    1.7542    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    1.9720   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    1.2197   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    0.3597   -3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -1.7620   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -1.1849   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    2.1083   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    1.4736   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.5350   -2.0078 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  1  0
 23 25  1  0
 25 26  2  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
 23 67  1  0
 24 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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₆

Average Molecular Weight

502.6826

Monoisotopic Molecular Weight

502.329439204

IUPAC Name

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

Traditional Name

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

CAS Registry Number

15371-78-5

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/h9-10,12,18-21,23,31-32,35-36H,11,13-16H2,1-8H3/b12-9+

InChI Key

IJFYQSUPMMVTOA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034705)
Cell membrane (HMDB: HMDB0034705)

Biofluid or Excreta

Urine (HMDB: HMDB0034705)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034705)

Cellular substructure

Extracellular (HMDB: HMDB0034705)
Membrane (HMDB: HMDB0034705)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034705)

Source

Endogenous

Endogenous (HMDB: HMDB0034705)

Plant

Plant (HMDB: HMDB0034705)

Animal

Animal (HMDB: HMDB0034705)

Exogenous

Food

Food (HMDB: HMDB0034705)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034705)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034705)

Cellular process

Cell signaling (HMDB: HMDB0034705)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034705)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034705)

Nutrient

Nutrient (HMDB: HMDB0034705)

Molecular messenger

Signaling molecule (HMDB: HMDB0034705)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034705)

Emulsifier (HMDB: HMDB0034705)

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	0.017 g/L	ALOGPS
logP	3.74	ALOGPS
logP	2.84	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.33	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.38 m³·mol⁻¹	ChemAxon
Polarizability	57.05 Å³	ChemAxon
Number of Rings	4	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]+	213.041	31661259
DarkChem	[M-H]-	210.432	31661259
DeepCCS	[M-2H]-	255.248	30932474
DeepCCS	[M+Na]+	230.572	30932474
AllCCS	[M+H]+	219.7	32859911
AllCCS	[M+H-H2O]+	218.1	32859911
AllCCS	[M+NH4]+	221.1	32859911
AllCCS	[M+Na]+	221.6	32859911
AllCCS	[M-H]-	221.6	32859911
AllCCS	[M+Na-2H]-	224.4	32859911
AllCCS	[M+HCOO]-	227.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
22-Deoxocucurbitacin 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	3268.8	Standard polar	33892256
22-Deoxocucurbitacin 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	3637.6	Standard non polar	33892256
22-Deoxocucurbitacin 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	3804.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
22-Deoxocucurbitacin D,1TMS,isomer #1	CC(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	4205.6	Semi standard non polar	33892256
22-Deoxocucurbitacin D,1TMS,isomer #2	CC(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)CC12C	4089.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,1TMS,isomer #3	CC(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)CC12C	4094.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,1TMS,isomer #4	CC(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)CC12C	4113.0	Semi standard non polar	33892256
22-Deoxocucurbitacin D,1TMS,isomer #5	CC(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)CC12C	3935.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,1TMS,isomer #6	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[Si](C)(C)C)=CC12C	3981.8	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #1	CC(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)C	4128.4	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #10	CC(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)CC12C	3937.0	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #11	CC(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)CC12C	3794.5	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #12	CC(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)=CC12C	3809.0	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #13	CC(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)CC12C	3822.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #14	CC(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)=CC12C	3817.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #15	CC(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)=CC12C	3696.6	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #2	CC(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)C	4121.5	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #3	CC(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)C	4145.4	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #4	CC(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)C	4016.7	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #5	CC(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)C	4023.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #6	CC(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)CC12C	3977.7	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #7	CC(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)CC12C	3962.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #8	CC(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)CC12C	3816.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TMS,isomer #9	CC(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)=CC12C	3826.4	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #1	CC(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)C	3992.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #10	CC(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)C	3779.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #11	CC(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)CC12C	3824.6	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #12	CC(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)CC12C	3716.8	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #13	CC(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)=CC12C	3691.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #14	CC(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)CC12C	3694.5	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #15	CC(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)=CC12C	3676.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #16	CC(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)=CC12C	3568.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #17	CC(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)CC12C	3657.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #18	CC(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)=CC12C	3666.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #19	CC(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)=CC12C	3551.4	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #2	CC(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)C	3977.0	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #20	CC(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)=CC12C	3555.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #3	CC(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)C	3903.4	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #4	CC(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)C	3872.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #5	CC(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)C	3964.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #6	CC(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)C	3886.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #7	CC(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)C	3870.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #8	CC(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)C	3893.6	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TMS,isomer #9	CC(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)C	3866.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #1	CC(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)C	3888.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #10	CC(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)C	3654.8	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #11	CC(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)CC12C	3633.6	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #12	CC(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)=CC12C	3587.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #13	CC(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)=CC12C	3489.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #14	CC(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)=CC12C	3463.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #15	CC(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)=CC12C	3444.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #2	CC(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)C	3825.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #3	CC(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)C	3776.7	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #4	CC(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)C	3806.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #5	CC(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)C	3758.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #6	CC(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)C	3669.0	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #7	CC(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)C	3779.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #8	CC(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)C	3752.6	Semi standard non polar	33892256
22-Deoxocucurbitacin D,4TMS,isomer #9	CC(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)C	3656.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #1	CC(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)C	3733.5	Semi standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #1	CC(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)C	3823.4	Standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #2	CC(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)C	3668.8	Semi standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #2	CC(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)C	3692.1	Standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #3	CC(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)C	3580.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #3	CC(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)C	3619.3	Standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #4	CC(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)C	3566.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #4	CC(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)C	3694.3	Standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #5	CC(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)C	3550.8	Semi standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #5	CC(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)C	3634.0	Standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #6	CC(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)=CC12C	3417.7	Semi standard non polar	33892256
22-Deoxocucurbitacin D,5TMS,isomer #6	CC(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)=CC12C	3593.0	Standard non polar	33892256
22-Deoxocucurbitacin D,1TBDMS,isomer #1	CC(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)C	4427.5	Semi standard non polar	33892256
22-Deoxocucurbitacin D,1TBDMS,isomer #2	CC(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)CC12C	4329.0	Semi standard non polar	33892256
22-Deoxocucurbitacin D,1TBDMS,isomer #3	CC(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)CC12C	4334.6	Semi standard non polar	33892256
22-Deoxocucurbitacin D,1TBDMS,isomer #4	CC(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)CC12C	4325.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,1TBDMS,isomer #5	CC(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)CC12C	4193.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,1TBDMS,isomer #6	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[Si](C)(C)C(C)(C)C)=CC12C	4213.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #1	CC(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)C	4594.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #10	CC(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)CC12C	4366.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #11	CC(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)CC12C	4278.5	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #12	CC(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)=CC12C	4279.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #13	CC(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)CC12C	4294.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #14	CC(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)=CC12C	4244.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #15	CC(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)=CC12C	4167.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #2	CC(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)C	4577.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #3	CC(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)C	4559.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #4	CC(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)C	4475.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #5	CC(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)C	4481.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #6	CC(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)CC12C	4450.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #7	CC(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)CC12C	4389.8	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #8	CC(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)CC12C	4306.7	Semi standard non polar	33892256
22-Deoxocucurbitacin D,2TBDMS,isomer #9	CC(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)=CC12C	4311.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #1	CC(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)C	4711.5	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #10	CC(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)C	4464.5	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #11	CC(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)CC12C	4485.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #12	CC(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)CC12C	4431.1	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #13	CC(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)=CC12C	4397.0	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #14	CC(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)CC12C	4381.5	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #15	CC(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)=CC12C	4342.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #16	CC(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)=CC12C	4284.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #17	CC(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)CC12C	4347.8	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #18	CC(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)=CC12C	4315.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #19	CC(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)=CC12C	4250.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #2	CC(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)C	4644.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #20	CC(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)=CC12C	4212.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #3	CC(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)C	4591.6	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #4	CC(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)C	4574.3	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #5	CC(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)C	4605.8	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #6	CC(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)C	4558.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #7	CC(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)C	4555.2	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #8	CC(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)C	4560.9	Semi standard non polar	33892256
22-Deoxocucurbitacin D,3TBDMS,isomer #9	CC(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)C	4512.0	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 - 22-Deoxocucurbitacin D GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2102900000-93c51aee38c7c7da25c5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Deoxocucurbitacin D GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1100129000-c19180b7d160aac6ae2e	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 - 22-Deoxocucurbitacin D 10V, Positive-QTOF	splash10-014r-0000900000-b49151c89521bb94ff73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Deoxocucurbitacin D 20V, Positive-QTOF	splash10-014i-1102900000-d908066c63572f0a3d57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Deoxocucurbitacin D 40V, Positive-QTOF	splash10-02t9-4223900000-4c767662a046e2f15c65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Deoxocucurbitacin D 10V, Negative-QTOF	splash10-0udi-0100690000-aaad68b36c1898c3be7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Deoxocucurbitacin D 20V, Negative-QTOF	splash10-0kal-1407930000-df26356a0f88f985864c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Deoxocucurbitacin D 40V, Negative-QTOF	splash10-0a4l-1009200000-b179f6a6118cf204bf8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Deoxocucurbitacin D 10V, Negative-QTOF	splash10-0udi-0000090000-f78590c58887ccbd2f8b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Deoxocucurbitacin D 20V, Negative-QTOF	splash10-0udi-0502490000-f19da3fce606cd3e34ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Deoxocucurbitacin D 40V, Negative-QTOF	splash10-0fi0-0903640000-393eff63ea5944588e3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Deoxocucurbitacin D 10V, Positive-QTOF	splash10-014r-0000900000-6abfe2bf75ae2743b1af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Deoxocucurbitacin D 20V, Positive-QTOF	splash10-00p0-2602910000-0576a54bb100e4bbf9a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Deoxocucurbitacin D 40V, Positive-QTOF	splash10-014i-9645200000-f5c235452d23ba00d85e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013238

KNApSAcK ID

Not Available

Chemspider ID

4583761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5474791

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 22-Deoxocucurbitacin D (HMDB0034705)

MOL for HMDB0034705 (22-Deoxocucurbitacin D)

3D MOL for HMDB0034705 (22-Deoxocucurbitacin D)

3D SDF for HMDB0034705 (22-Deoxocucurbitacin D)

3D-SDF for HMDB0034705 (22-Deoxocucurbitacin D)

PDB for HMDB0034705 (22-Deoxocucurbitacin D)

3D PDB for HMDB0034705 (22-Deoxocucurbitacin D)

SMILES for HMDB0034705 (22-Deoxocucurbitacin D)

INCHI for HMDB0034705 (22-Deoxocucurbitacin D)

Structure for HMDB0034705 (22-Deoxocucurbitacin D)

3D Structure for HMDB0034705 (22-Deoxocucurbitacin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra