Hmdb loader

Showing metabocard for Cyclopassifloic acid E (HMDB0036298)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:25:34 UTC
Update Date2022-03-07 02:54:51 UTC
HMDB IDHMDB0036298
Secondary Accession Numbers
  • HMDB36298
Metabolite Identification
Common NameCyclopassifloic acid E
DescriptionCyclopassifloic acid E, also known as cyclopassifloate e, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cyclopassifloic acid E is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862852
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036298 (Cyclopassifloic acid E)


  Mrv0541 02241211432D          

 39 43  0  0  0  0            999 V2000
   -3.6015   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7411    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    3.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    2.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0463    0.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -1.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -3.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -2.6946    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
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 27 28  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
Download

3D MOL for HMDB0036298 (Cyclopassifloic acid E)

HMDB0036298
     RDKit          3D
Cyclopassifloic acid E
 91 95  0  0  0  0  0  0  0  0999 V2000
   -6.2545    0.8016    3.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240   -0.2309    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417   -1.6192    2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680    0.1084    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1216   -0.9272   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4834    1.3622    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8667    1.0777    0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    0.3244    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    0.6641   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.2061   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -0.4090   -2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -1.5047   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    0.1719   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -0.5695   -2.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195    0.0243   -4.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -0.3804   -3.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    0.3912   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    1.8220   -2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    0.1666   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.5043   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5370    0.1669    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0554    1.3455   -0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1453   -2.4750   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -0.8587    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5558   -2.3609    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -1.7649   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3180    2.2367    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3726    1.3338   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536    1.2370    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2956   -1.6178   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9693   -1.2823   -3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.2694   -3.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    2.4418   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    1.9960   -3.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    2.2290   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -0.2103   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.1602   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.9149   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    2.3676    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    1.9185   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.3040    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -1.7216    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   -1.7137    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9278   -2.7044   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5346   -2.1913    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276    1.0255    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.5255    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8159   -0.0323    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.3090   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -2.0866   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -2.0324    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  4  5  1  0
  4  6  1  0
  6  7  1  0
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 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
M  END
Download

3D SDF for HMDB0036298 (Cyclopassifloic acid E)


  Mrv0541 02241211432D          

 39 43  0  0  0  0            999 V2000
   -3.6015   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    3.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    2.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    0.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -1.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -3.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -2.6946    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
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  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 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036298

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O8/c1-17(2)30(39,16-32)12-10-27(5,38)23-18(33)14-26(4)19-7-8-20-28(6,24(36)37)21(34)13-22(35)31(20)15-29(19,31)11-9-25(23,26)3/h17-23,32-35,38-39H,7-16H2,1-6H3,(H,36,37)

> <INCHI_KEY>
DXAVXXNAJINCIJ-UHFFFAOYSA-N

> <FORMULA>
C31H52O8

> <MOLECULAR_WEIGHT>
552.7398

> <EXACT_MASS>
552.36621864

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
62.19872184863408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,14-trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.1058622663333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.554352379334524

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.325603989723156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.875719762672868

> <JCHEM_POLAR_SURFACE_AREA>
158.68

> <JCHEM_REFRACTIVITY>
145.39950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036298 (Cyclopassifloic acid E)

HMDB0036298
     RDKit          3D
Cyclopassifloic acid E
 91 95  0  0  0  0  0  0  0  0999 V2000
   -6.2545    0.8016    3.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240   -0.2309    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417   -1.6192    2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680    0.1084    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1216   -0.9272   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4834    1.3622    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8667    1.0777    0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    0.3244    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    0.6641   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.2061   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -0.4090   -2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -1.5047   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    0.1719   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -0.5695   -2.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195    0.0243   -4.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -0.3804   -3.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    0.3912   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    1.8220   -2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    0.1666   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.5043   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    1.5394    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.2987    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    0.1669    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -1.1454    2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    1.2380    2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641    2.1174    2.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    1.2665    2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    0.1544    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    1.3455   -0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -0.3393   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -1.2155   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453   -2.4750   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -0.8587    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -1.8846    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.6449   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374    0.0846    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    0.3577    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436   -0.2252   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -1.7076   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    0.4962    3.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    1.8209    2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    0.7573    3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056   -0.1419    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959   -1.8417    3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -1.7070    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558   -2.3609    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -1.7649   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331    1.5937   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180    2.2367    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3726    1.3338   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536    1.2370    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -0.4575    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    1.6081   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    1.1727    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    0.3538   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -0.4155   -3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -1.4614   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -1.3805    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    1.2413   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -1.6178   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    0.9444   -3.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.2823   -3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.2694   -3.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    2.4418   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    1.9960   -3.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    2.2290   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -0.2103   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.1602   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.9149   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    2.3676    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    1.9185   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.3040    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -1.7216    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   -1.7137    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -0.9470    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028    0.6952    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949   -0.5414    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    2.0215    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    0.4540   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5313   -0.9900   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -1.5006   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278   -2.7044   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -2.7728   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -2.1913    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276    1.0255    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.5255    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    1.4720    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -0.0323    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.3090   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -2.0866   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -2.0324    0.2134 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  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
 23 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 13  1  0
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 35 19  1  0
 33 22  1  0
 35 33  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 11 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
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 31 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
M  END
Download

PDB for HMDB0036298 (Cyclopassifloic acid E)

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  -1.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.723  -2.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.391  -3.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.061  -2.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.061  -1.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.391  -0.617   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.729  -3.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.399  -2.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.399  -1.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.729  -0.617   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072  -0.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.072   0.915   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.399   1.680   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.729   0.915   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.383  -1.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.279   0.150   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.383   1.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.383   2.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.049   3.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.718   3.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.053   2.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.388   3.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.723   2.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.058   3.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.723   1.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.618   5.030   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.158   5.030   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.388   6.365   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.383   4.465   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.072   2.455   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.820   0.150   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.072  -2.157   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.061   0.155   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.391   0.923   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.058  -3.695   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.161  -5.030   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.620  -5.030   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.391  -6.365   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.080  -5.030   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   33                                             
CONECT    6    1    5   34                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   33                                             
CONECT   11    9   12   15   32                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20   29                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26   27                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   22   28                                                       
CONECT   28   27                                                            
CONECT   29   18                                                            
CONECT   30   12                                                            
CONECT   31   16                                                            
CONECT   32   11                                                            
CONECT   33    5   10                                                       
CONECT   34    6                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END
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3D PDB for HMDB0036298 (Cyclopassifloic acid E)

COMPND    HMDB0036298
HETATM    1  C1  UNL     1      -6.254   0.802   3.005  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.524  -0.231   1.947  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.242  -1.619   2.401  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.768   0.108   0.620  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.122  -0.927  -0.199  1.00  0.00           O  
HETATM    6  C5  UNL     1      -6.483   1.362   0.148  1.00  0.00           C  
HETATM    7  O2  UNL     1      -7.867   1.078   0.245  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.336   0.324   0.917  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.322   0.664  -0.053  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.896  -0.206  -1.191  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.988  -0.409  -2.144  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.794  -1.505  -0.503  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.545   0.172  -1.677  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.107  -0.569  -2.942  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.720   0.024  -4.054  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.409  -0.380  -3.037  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.729   0.391  -1.814  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.462   1.822  -2.134  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.132   0.167  -1.272  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.807   1.504  -0.940  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.815   1.539   0.127  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.062   0.299   0.898  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.537   0.167   1.272  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.725  -1.145   2.059  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.956   1.238   2.190  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.164   2.117   2.564  1.00  0.00           O  
HETATM   27  O6  UNL     1       7.255   1.266   2.646  1.00  0.00           O  
HETATM   28  C22 UNL     1       6.442   0.154   0.067  1.00  0.00           C  
HETATM   29  O7  UNL     1       7.055   1.345  -0.224  1.00  0.00           O  
HETATM   30  C23 UNL     1       5.767  -0.339  -1.180  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.599  -1.215  -0.927  1.00  0.00           C  
HETATM   32  O8  UNL     1       5.145  -2.475  -0.526  1.00  0.00           O  
HETATM   33  C25 UNL     1       3.639  -0.859   0.119  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.694  -1.885   0.383  1.00  0.00           C  
HETATM   35  C27 UNL     1       2.136  -0.645  -0.087  1.00  0.00           C  
HETATM   36  C28 UNL     1       1.337   0.085   0.950  1.00  0.00           C  
HETATM   37  C29 UNL     1      -0.082   0.358   0.444  1.00  0.00           C  
HETATM   38  C30 UNL     1      -0.344  -0.225  -0.860  1.00  0.00           C  
HETATM   39  C31 UNL     1      -0.232  -1.708  -0.873  1.00  0.00           C  
HETATM   40  H1  UNL     1      -6.895   0.496   3.887  1.00  0.00           H  
HETATM   41  H2  UNL     1      -6.587   1.821   2.743  1.00  0.00           H  
HETATM   42  H3  UNL     1      -5.216   0.757   3.398  1.00  0.00           H  
HETATM   43  H4  UNL     1      -7.606  -0.142   1.672  1.00  0.00           H  
HETATM   44  H5  UNL     1      -6.896  -1.842   3.299  1.00  0.00           H  
HETATM   45  H6  UNL     1      -5.178  -1.707   2.679  1.00  0.00           H  
HETATM   46  H7  UNL     1      -6.556  -2.361   1.642  1.00  0.00           H  
HETATM   47  H8  UNL     1      -5.641  -1.765  -0.053  1.00  0.00           H  
HETATM   48  H9  UNL     1      -6.333   1.594  -0.920  1.00  0.00           H  
HETATM   49  H10 UNL     1      -6.318   2.237   0.803  1.00  0.00           H  
HETATM   50  H11 UNL     1      -8.373   1.334  -0.541  1.00  0.00           H  
HETATM   51  H12 UNL     1      -4.354   1.237   1.640  1.00  0.00           H  
HETATM   52  H13 UNL     1      -3.968  -0.458   1.678  1.00  0.00           H  
HETATM   53  H14 UNL     1      -3.736   1.608  -0.681  1.00  0.00           H  
HETATM   54  H15 UNL     1      -2.435   1.173   0.372  1.00  0.00           H  
HETATM   55  H16 UNL     1      -4.790   0.354  -2.091  1.00  0.00           H  
HETATM   56  H17 UNL     1      -3.724  -0.415  -3.238  1.00  0.00           H  
HETATM   57  H18 UNL     1      -4.393  -1.461  -2.052  1.00  0.00           H  
HETATM   58  H19 UNL     1      -2.608  -1.381   0.431  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.502   1.241  -1.827  1.00  0.00           H  
HETATM   60  H21 UNL     1      -1.296  -1.618  -2.975  1.00  0.00           H  
HETATM   61  H22 UNL     1      -1.982   0.944  -3.938  1.00  0.00           H  
HETATM   62  H23 UNL     1       0.969  -1.282  -3.248  1.00  0.00           H  
HETATM   63  H24 UNL     1       0.578   0.269  -3.954  1.00  0.00           H  
HETATM   64  H25 UNL     1       0.064   2.442  -1.335  1.00  0.00           H  
HETATM   65  H26 UNL     1      -0.134   1.996  -3.078  1.00  0.00           H  
HETATM   66  H27 UNL     1       1.452   2.229  -2.526  1.00  0.00           H  
HETATM   67  H28 UNL     1       2.678  -0.210  -2.164  1.00  0.00           H  
HETATM   68  H29 UNL     1       1.952   2.160  -0.598  1.00  0.00           H  
HETATM   69  H30 UNL     1       3.281   1.915  -1.865  1.00  0.00           H  
HETATM   70  H31 UNL     1       3.612   2.368   0.881  1.00  0.00           H  
HETATM   71  H32 UNL     1       4.813   1.918  -0.255  1.00  0.00           H  
HETATM   72  H33 UNL     1       3.532   0.304   1.888  1.00  0.00           H  
HETATM   73  H34 UNL     1       4.787  -1.722   2.084  1.00  0.00           H  
HETATM   74  H35 UNL     1       6.597  -1.714   1.672  1.00  0.00           H  
HETATM   75  H36 UNL     1       5.972  -0.947   3.130  1.00  0.00           H  
HETATM   76  H37 UNL     1       8.003   0.695   2.282  1.00  0.00           H  
HETATM   77  H38 UNL     1       7.295  -0.541   0.343  1.00  0.00           H  
HETATM   78  H39 UNL     1       7.088   2.021   0.464  1.00  0.00           H  
HETATM   79  H40 UNL     1       5.590   0.454  -1.953  1.00  0.00           H  
HETATM   80  H41 UNL     1       6.531  -0.990  -1.714  1.00  0.00           H  
HETATM   81  H42 UNL     1       4.175  -1.501  -1.930  1.00  0.00           H  
HETATM   82  H43 UNL     1       5.928  -2.704  -1.079  1.00  0.00           H  
HETATM   83  H44 UNL     1       2.572  -2.773  -0.272  1.00  0.00           H  
HETATM   84  H45 UNL     1       2.535  -2.191   1.438  1.00  0.00           H  
HETATM   85  H46 UNL     1       1.728   1.025   1.309  1.00  0.00           H  
HETATM   86  H47 UNL     1       1.197  -0.525   1.897  1.00  0.00           H  
HETATM   87  H48 UNL     1      -0.245   1.472   0.413  1.00  0.00           H  
HETATM   88  H49 UNL     1      -0.816  -0.032   1.202  1.00  0.00           H  
HETATM   89  H50 UNL     1      -1.062  -2.309  -1.244  1.00  0.00           H  
HETATM   90  H51 UNL     1       0.630  -2.087  -1.472  1.00  0.00           H  
HETATM   91  H52 UNL     1      -0.161  -2.032   0.213  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    4   43
CONECT    3   44   45   46
CONECT    4    5    6    8
CONECT    5   47
CONECT    6    7   48   49
CONECT    7   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   12   13
CONECT   11   55   56   57
CONECT   12   58
CONECT   13   14   38   59
CONECT   14   15   16   60
CONECT   15   61
CONECT   16   17   62   63
CONECT   17   18   19   38
CONECT   18   64   65   66
CONECT   19   20   35   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   33   72
CONECT   23   24   25   28
CONECT   24   73   74   75
CONECT   25   26   26   27
CONECT   27   76
CONECT   28   29   30   77
CONECT   29   78
CONECT   30   31   79   80
CONECT   31   32   33   81
CONECT   32   82
CONECT   33   34   35
CONECT   34   35   83   84
CONECT   35   36
CONECT   36   37   85   86
CONECT   37   38   87   88
CONECT   38   39
CONECT   39   89   90   91
END
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SMILES for HMDB0036298 (Cyclopassifloic acid E)

CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O
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INCHI for HMDB0036298 (Cyclopassifloic acid E)

InChI=1S/C31H52O8/c1-17(2)30(39,16-32)12-10-27(5,38)23-18(33)14-26(4)19-7-8-20-28(6,24(36)37)21(34)13-22(35)31(20)15-29(19,31)11-9-25(23,26)3/h17-23,32-35,38-39H,7-16H2,1-6H3,(H,36,37)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Cyclopassifloate eGenerator
4,6,14-Trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylateGenerator
Chemical FormulaC31H52O8
Average Molecular Weight552.7398
Monoisotopic Molecular Weight552.36621864
IUPAC Name4,6,14-trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid
Traditional Name4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid
CAS Registry Number301540-74-9
SMILES
CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O
InChI Identifier
InChI=1S/C31H52O8/c1-17(2)30(39,16-32)12-10-27(5,38)23-18(33)14-26(4)19-7-8-20-28(6,24(36)37)21(34)13-22(35)31(20)15-29(19,31)11-9-25(23,26)3/h17-23,32-35,38-39H,7-16H2,1-6H3,(H,36,37)
InChI KeyDXAVXXNAJINCIJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCycloartanols and derivatives
Direct ParentCycloartanols and derivatives
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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point227 - 228 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP1.56ALOGPS
logP1.11ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.33ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area158.68 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity145.4 m³·mol⁻¹ChemAxon
Polarizability62.2 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+226.15331661259
DarkChem[M-H]-217.42531661259
DeepCCS[M-2H]-260.15230932474
DeepCCS[M+Na]+235.57730932474
AllCCS[M+H]+225.532859911
AllCCS[M+H-H2O]+224.432859911
AllCCS[M+NH4]+226.532859911
AllCCS[M+Na]+226.832859911
AllCCS[M-H]-224.232859911
AllCCS[M+Na-2H]-227.432859911
AllCCS[M+HCOO]-231.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cyclopassifloic acid ECC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O3475.5Standard polar33892256
Cyclopassifloic acid ECC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O3772.1Standard non polar33892256
Cyclopassifloic acid ECC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O4612.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyclopassifloic acid E,1TMS,isomer #1CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C4639.0Semi standard non polar33892256
Cyclopassifloic acid E,1TMS,isomer #2CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4606.0Semi standard non polar33892256
Cyclopassifloic acid E,1TMS,isomer #3CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C4580.6Semi standard non polar33892256
Cyclopassifloic acid E,1TMS,isomer #4CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C4599.0Semi standard non polar33892256
Cyclopassifloic acid E,1TMS,isomer #5CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C4647.2Semi standard non polar33892256
Cyclopassifloic acid E,1TMS,isomer #6CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C4622.1Semi standard non polar33892256
Cyclopassifloic acid E,1TMS,isomer #7CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C4557.7Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #1CC(C)C(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4665.6Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #10CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4575.4Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #11CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C4612.3Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #12CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C4559.9Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #13CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C4500.8Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #14CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C4532.5Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #15CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C4571.8Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #16CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C4508.3Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #17CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C4532.6Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #18CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C4571.4Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #19CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C4578.3Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #2CC(C)C(CO)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C4605.3Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #20CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C4585.5Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #21CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C4561.5Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #3CC(C)C(CO)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C4616.8Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #4CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C4583.6Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #5CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C4620.8Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #6CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C4658.4Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #7CC(C)C(O)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4560.2Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #8CC(C)C(O)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4562.8Semi standard non polar33892256
Cyclopassifloic acid E,2TMS,isomer #9CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4535.6Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #1CC(C)C(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4553.8Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #10CC(C)C(CO)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C4445.4Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #11CC(C)C(CO)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C4459.6Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #12CC(C)C(CO)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C4493.8Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #13CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C4485.1Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #14CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C4500.4Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #15CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C4517.7Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #16CC(C)C(O)(CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4454.0Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #17CC(C)C(O)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4401.7Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #18CC(C)C(O)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4420.0Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #19CC(C)C(O)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C4450.6Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #2CC(C)C(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4550.6Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #20CC(C)C(O)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4392.8Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #21CC(C)C(O)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4398.9Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #22CC(C)C(O)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C4433.7Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #23CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4440.5Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #24CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C4463.7Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #25CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C4471.2Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #26CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C4389.8Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #27CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C4407.5Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #28CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C4440.6Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #29CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C4387.8Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #3CC(C)C(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4533.9Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #30CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C4400.8Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #31CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C4416.9Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #32CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C4377.1Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #33CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C4390.2Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #34CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C4396.9Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #35CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C4456.5Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #4CC(C)C(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4565.2Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #5CC(C)C(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4600.1Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #6CC(C)C(CO)(CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C4511.2Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #7CC(C)C(CO)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C4443.2Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #8CC(C)C(CO)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C4472.6Semi standard non polar33892256
Cyclopassifloic acid E,3TMS,isomer #9CC(C)C(CO)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C4502.6Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #1CC(C)C(CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4419.4Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #10CC(C)C(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4441.5Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #11CC(C)C(CO)(CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C4308.7Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #12CC(C)C(CO)(CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C4320.2Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #13CC(C)C(CO)(CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C4351.9Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #14CC(C)C(CO)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C4298.7Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #15CC(C)C(CO)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C4318.9Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #16CC(C)C(CO)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C4322.7Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #17CC(C)C(CO)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C4287.9Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #18CC(C)C(CO)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C4307.4Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #19CC(C)C(CO)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C4300.3Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #2CC(C)C(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4373.6Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #20CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C4358.8Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #21CC(C)C(O)(CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4256.4Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #22CC(C)C(O)(CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4259.2Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #23CC(C)C(O)(CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C4288.6Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #24CC(C)C(O)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4246.9Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #25CC(C)C(O)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C4270.5Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #26CC(C)C(O)(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C4265.2Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #27CC(C)C(O)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)CO[Si](C)(C)C4238.0Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #28CC(C)C(O)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C4257.0Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #29CC(C)C(O)(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C4243.5Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #3CC(C)C(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4389.7Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #30CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C4309.9Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #31CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C4241.5Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #32CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C4262.6Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #33CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C4261.7Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #34CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C4262.6Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #35CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C4245.7Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #4CC(C)C(CCC(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4421.7Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #5CC(C)C(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4358.7Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #6CC(C)C(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4365.1Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #7CC(C)C(CCC(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4397.0Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #8CC(C)C(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4410.7Semi standard non polar33892256
Cyclopassifloic acid E,4TMS,isomer #9CC(C)C(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)(CO[Si](C)(C)C)O[Si](C)(C)C4436.9Semi standard non polar33892256
Cyclopassifloic acid E,1TBDMS,isomer #1CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C4865.4Semi standard non polar33892256
Cyclopassifloic acid E,1TBDMS,isomer #2CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C4830.5Semi standard non polar33892256
Cyclopassifloic acid E,1TBDMS,isomer #3CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C4811.9Semi standard non polar33892256
Cyclopassifloic acid E,1TBDMS,isomer #4CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C4840.2Semi standard non polar33892256
Cyclopassifloic acid E,1TBDMS,isomer #5CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C4874.7Semi standard non polar33892256
Cyclopassifloic acid E,1TBDMS,isomer #6CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C4844.4Semi standard non polar33892256
Cyclopassifloic acid E,1TBDMS,isomer #7CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C4797.7Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #1CC(C)C(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5109.3Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #10CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5022.5Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #11CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5057.1Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #12CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C5024.8Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #13CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C4967.8Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #14CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C4992.6Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #15CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C5024.7Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #16CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C4972.0Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #17CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C4993.4Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #18CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C5021.5Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #19CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C5027.7Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #2CC(C)C(CO)(CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5055.3Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #20CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C5037.2Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #21CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C5016.7Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #3CC(C)C(CO)(CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5060.7Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #4CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5029.1Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #5CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5060.8Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #6CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5096.0Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #7CC(C)C(O)(CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5013.8Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #8CC(C)C(O)(CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5018.0Semi standard non polar33892256
Cyclopassifloic acid E,2TBDMS,isomer #9CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C4999.6Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #1CC(C)C(CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5239.3Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #10CC(C)C(CO)(CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5116.6Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #11CC(C)C(CO)(CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5141.5Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #12CC(C)C(CO)(CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5161.6Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #13CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5166.9Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #14CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5167.8Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #15CC(C)C(CO)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5191.7Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #16CC(C)C(O)(CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5142.1Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #17CC(C)C(O)(CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5082.6Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #18CC(C)C(O)(CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5109.5Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #19CC(C)C(O)(CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5129.3Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #2CC(C)C(CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5230.0Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #20CC(C)C(O)(CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5071.9Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #21CC(C)C(O)(CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5092.1Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #22CC(C)C(O)(CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5109.3Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #23CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5124.0Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #24CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5126.2Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #25CC(C)C(O)(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)CO[Si](C)(C)C(C)(C)C5141.7Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #26CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C5081.9Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #27CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C5113.9Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #28CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C5132.9Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #29CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C5087.5Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #3CC(C)C(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5218.7Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #30CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C5084.2Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #31CC(C)C(O)(CO)CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C5112.6Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #32CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C5074.4Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #33CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C5067.9Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #34CC(C)C(O)(CO)CCC(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C5088.8Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #35CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C5136.1Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #4CC(C)C(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5250.2Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #5CC(C)C(CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5279.0Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #6CC(C)C(CO)(CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5189.6Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #7CC(C)C(CO)(CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5122.1Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #8CC(C)C(CO)(CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5156.0Semi standard non polar33892256
Cyclopassifloic acid E,3TBDMS,isomer #9CC(C)C(CO)(CCC(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C5180.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (Non-derivatized) - 70eV, Positivesplash10-05au-0303390000-b0a46399bf506bfa73272017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (2 TMS) - 70eV, Positivesplash10-0089-2125119000-a566022696fdc5025f612017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS ("Cyclopassifloic acid E,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopassifloic acid E GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 10V, Positive-QTOFsplash10-014r-0000190000-3a60223a9abb75a9c43d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 20V, Positive-QTOFsplash10-014i-6101690000-acfc3826e7bc592a51e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 40V, Positive-QTOFsplash10-014i-4303940000-3b7071229287267900672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 10V, Negative-QTOFsplash10-0ue9-0000190000-eb7503bd833ed50b16652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 20V, Negative-QTOFsplash10-0zj0-0103590000-b417bf255dd1ca2df29b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 40V, Negative-QTOFsplash10-0059-4109220000-45381e0a672d9759c5412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 10V, Negative-QTOFsplash10-0udi-0100090000-6be5ce7487aad466727e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 20V, Negative-QTOFsplash10-0kui-2301290000-7ca3e8ff50568863d16a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 40V, Negative-QTOFsplash10-0udl-0601190000-300d6796e9a71e2b65f02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 10V, Positive-QTOFsplash10-00kr-0000190000-12852c1bd5156cf5e3f72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 20V, Positive-QTOFsplash10-014i-2200190000-76a4c2f4bf04e0c697f02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopassifloic acid E 40V, Positive-QTOFsplash10-002u-9205010000-8b13f1ea3c17a11d1d292021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
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 IDFDB015165
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73801614
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.