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Showing metabocard for Musabalbisiane C (HMDB0038682)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:01:01 UTC
Update Date2022-03-07 02:55:52 UTC
HMDB IDHMDB0038682
Secondary Accession Numbers
  • HMDB38682
Metabolite Identification
Common NameMusabalbisiane C
DescriptionMusabalbisiane C belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review a significant number of articles have been published on Musabalbisiane C.
Structure
Data?1563863239
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038682 (Musabalbisiane C)


  Mrv0541 01291301542D          

 40 43  0  0  0  0            999 V2000
   -6.2009   -4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154   -4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154   -5.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2009   -5.8169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4864   -5.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4864   -4.5793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7720   -5.8169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0575   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -4.5793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7720   -4.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4394   -3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845   -2.8973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3595   -2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046   -3.6819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7720   -6.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -8.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6299   -5.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402   -7.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3199   -3.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0819   -0.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7493   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3444   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0588   -5.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7733   -7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9533   -6.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
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  7 15  1  1  0  0  0
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  3 17  1  6  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
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 20 22  1  0  0  0  0
  4 23  1  6  0  0  0
  6 24  1  1  0  0  0
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 14 26  1  1  0  0  0
  9 27  1  6  0  0  0
 27 28  1  0  0  0  0
 12 29  1  1  0  0  0
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 29 33  2  0  0  0  0
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 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038682 (Musabalbisiane C)

HMDB0038682
     RDKit          3D
Musabalbisiane C
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.9912    1.7811   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6777    1.4422   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    1.2381   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    1.3610    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    0.9267   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.8482   -1.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    0.7090    0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.4152   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1820    1.6978   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    1.4340    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    0.2469   -0.5729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9140    0.7932   -2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    0.0902   -2.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -1.0147   -0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1603   -1.5557   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -2.7599   -1.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3011    1.8444   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    1.8379   -1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.4968    0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3203   -0.8112    0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1789   -1.4282    1.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -3.0642   -0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139    1.2649    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4636    0.6892    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2589   -0.1351    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    1.9545    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -1.0392   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1365    0.6009   -2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0550   -1.2963   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4420   -0.2020   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    2.8073   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8126    0.1464    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -0.7050    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.1522    3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -2.9531    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -1.9354   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -2.7673   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
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 11 14  1  0
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 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
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 29 30  1  0
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 31 32  1  0
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 14 34  1  0
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 34  8  1  0
 23 11  1  0
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  4 47  1  0
  8 48  1  6
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 10 52  1  0
 12 53  1  0
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 13 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  1
 18 60  1  0
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 20 63  1  1
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 30 72  1  0
 32 73  1  1
 33 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 40 80  1  0
M  END
Download

3D SDF for HMDB0038682 (Musabalbisiane C)


  Mrv0541 01291301542D          

 40 43  0  0  0  0            999 V2000
   -6.2009   -4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154   -4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154   -5.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2009   -5.8169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4864   -5.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4864   -4.5793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7720   -5.8169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0575   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -4.5793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7720   -4.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4394   -3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845   -2.8973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3595   -2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046   -3.6819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7720   -6.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -8.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6299   -5.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402   -7.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -9.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -8.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2941   -9.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1225   -8.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511   -6.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9937   -2.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199   -3.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -4.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -4.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819   -0.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7493   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0588   -5.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3443   -4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7733   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0588   -6.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7733   -7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9533   -6.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
 10  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  1  0  0  0
  5 16  1  1  0  0  0
  3 17  1  6  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  6  0  0  0
  6 24  1  1  0  0  0
 24 25  1  0  0  0  0
 14 26  1  1  0  0  0
  9 27  1  6  0  0  0
 27 28  1  0  0  0  0
 12 29  1  1  0  0  0
 32 29  1  0  0  0  0
 29 33  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038682

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO)[C@@]3(C[C@H](O[C@H]3O)C3=COC=C3)[C@H](CO)C[C@@H](O)[C@]2(CO)[C@@]1(CO)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1

> <INCHI_KEY>
CPJNTZBFGMGXON-DFBMNNFESA-N

> <FORMULA>
C28H40O12

> <MOLECULAR_WEIGHT>
568.61

> <EXACT_MASS>
568.251976744

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
58.134241772200006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,2'R,4R,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-yl]acetic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.148204747000002

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.90440897750674

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.042923216656388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6066561070473266

> <JCHEM_POLAR_SURFACE_AREA>
207.35

> <JCHEM_REFRACTIVITY>
138.5726

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,2'R,4R,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}-hexahydrospiro[naphthalene-1,3'-oxolane]-5-ylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038682 (Musabalbisiane C)

HMDB0038682
     RDKit          3D
Musabalbisiane C
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.9912    1.7811   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6777    1.4422   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    1.2381   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    1.3610    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    0.9267   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.8482   -1.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    0.7090    0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.4152   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1820    1.6978   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    1.4340    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    0.2469   -0.5729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9140    0.7932   -2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    0.0902   -2.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -1.0147   -0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1603   -1.5557   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -2.7599   -1.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -2.1313    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2965   -3.0663   -0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -1.9031    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283   -0.5202    1.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2432    0.0905    2.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    1.3702    2.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    0.1730   -0.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3042   -0.4432   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    0.6878   -1.6541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5255    0.7180   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3210   -0.2596   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5693    0.3251   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4906    1.5526   -0.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011    1.8444   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    1.8379   -1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.4968    0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2296    1.2110    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -0.8112    0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3219   -0.7277    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -1.8063    2.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.9578   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -2.0327    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -1.4282    1.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -3.0642   -0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139    1.2649    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0807    2.8838   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106    1.4503   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    1.3588   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636    0.6892    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.2182    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    2.4064    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    0.2983   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    2.3526    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    2.3696   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    1.6020    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    2.4037   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    1.0837   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.8124   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    0.6180   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -1.8456   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -0.8446   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -2.9635   -2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -2.8172    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -3.7612   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -2.2459    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -2.5721    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -0.6001    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -0.5007    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.1351    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    1.9545    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -1.0392   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -1.1630   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    0.6009   -2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0550   -1.2963   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4420   -0.2020   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    2.8073   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    2.2748    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    2.0949    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    0.1464    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -0.7050    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.1522    3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -2.9531    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -1.9354   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -2.7673   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 29 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  1
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 34  8  1  0
 23 11  1  0
 30 26  2  0
 32 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
  8 48  1  6
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  1
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  1
 21 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  6
 27 70  1  0
 28 71  1  0
 30 72  1  0
 32 73  1  1
 33 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 40 80  1  0
M  END
Download

PDB for HMDB0038682 (Musabalbisiane C)

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  C   UNK     0     -11.575  -7.778   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.909  -8.548   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.909 -10.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.575 -10.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.241 -10.088   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.241  -8.548   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.908 -10.858   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.574 -10.088   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.574  -8.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.908  -7.778   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.154  -6.873   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.678  -5.408   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.138  -5.408   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.662  -6.873   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.908 -12.398   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.315 -16.395   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -14.242 -10.858   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -11.648 -14.452   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.990 -17.180   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -13.761 -15.955   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -13.616 -17.488   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -15.162 -15.315   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.349 -12.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.525  -5.601   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -13.055  -5.428   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.197  -7.349   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.240  -9.318   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.907  -8.548   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -10.583  -4.162   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -11.353  -1.793   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -12.599  -2.698   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.123  -4.162   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.107  -2.698   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.576 -10.088   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.910 -10.858   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -15.576  -8.548   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -18.243 -10.088   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.910 -12.398   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.243 -13.168   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -14.846 -12.369   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5   18   23                                             
CONECT    5    4    6    7   16                                             
CONECT    6    1   10    5   24                                             
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    6    9   11   14                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10   26                                                  
CONECT   15    7                                                            
CONECT   16    5   19                                                       
CONECT   17    3   34                                                       
CONECT   18    4   20                                                       
CONECT   19   16                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    4   40                                                       
CONECT   24    6   25                                                       
CONECT   25   24                                                            
CONECT   26   14                                                            
CONECT   27    9   28                                                       
CONECT   28   27                                                            
CONECT   29   12   32   33                                                  
CONECT   30   31   33                                                       
CONECT   31   30   32                                                       
CONECT   32   29   31                                                       
CONECT   33   29   30                                                       
CONECT   34   17   35   36                                                  
CONECT   35   34   37   38                                                  
CONECT   36   34                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38                                                            
CONECT   40   23                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END
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3D PDB for HMDB0038682 (Musabalbisiane C)

COMPND    HMDB0038682
HETATM    1  C1  UNL     1       7.991   1.781  -0.136  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.678   1.442  -0.733  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.591   1.238  -0.001  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.728   1.361   1.464  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.332   0.927  -0.603  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.224   0.848  -1.833  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.207   0.709   0.194  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.952   0.415  -0.384  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.182   1.698  -0.259  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.233   1.434   0.083  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.887   0.247  -0.573  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.914   0.793  -2.000  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.445   0.090  -2.988  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.097  -1.015  -0.399  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.160  -1.556  -1.833  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.838  -2.760  -1.881  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.815  -2.131   0.261  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.297  -3.066  -0.749  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.972  -1.903   1.123  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.528  -0.520   1.213  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.243   0.090   2.521  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.683   1.370   2.743  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.311   0.173  -0.068  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.304  -0.443  -1.045  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.099   0.688  -1.654  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.526   0.718  -1.259  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.321  -0.260  -0.723  1.00  0.00           C  
HETATM   28  C22 UNL     1      -7.569   0.325  -0.552  1.00  0.00           C  
HETATM   29  O7  UNL     1      -7.491   1.553  -0.962  1.00  0.00           O  
HETATM   30  C23 UNL     1      -6.301   1.844  -1.393  1.00  0.00           C  
HETATM   31  O8  UNL     1      -3.478   1.838  -1.236  1.00  0.00           O  
HETATM   32  C24 UNL     1      -3.013   1.497   0.037  1.00  0.00           C  
HETATM   33  O9  UNL     1      -4.230   1.211   0.733  1.00  0.00           O  
HETATM   34  C25 UNL     1       1.320  -0.811   0.162  1.00  0.00           C  
HETATM   35  C26 UNL     1       1.322  -0.728   1.703  1.00  0.00           C  
HETATM   36  O10 UNL     1       0.787  -1.806   2.358  1.00  0.00           O  
HETATM   37  C27 UNL     1       2.234  -1.958  -0.138  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.559  -2.033   0.454  1.00  0.00           C  
HETATM   39  O11 UNL     1       4.179  -1.428   1.310  1.00  0.00           O  
HETATM   40  O12 UNL     1       4.450  -3.064  -0.035  1.00  0.00           O  
HETATM   41  H1  UNL     1       8.114   1.265   0.827  1.00  0.00           H  
HETATM   42  H2  UNL     1       8.081   2.884  -0.057  1.00  0.00           H  
HETATM   43  H3  UNL     1       8.811   1.450  -0.802  1.00  0.00           H  
HETATM   44  H4  UNL     1       6.606   1.359  -1.809  1.00  0.00           H  
HETATM   45  H5  UNL     1       6.464   0.689   1.914  1.00  0.00           H  
HETATM   46  H6  UNL     1       4.755   1.218   1.989  1.00  0.00           H  
HETATM   47  H7  UNL     1       6.036   2.406   1.711  1.00  0.00           H  
HETATM   48  H8  UNL     1       2.108   0.298  -1.508  1.00  0.00           H  
HETATM   49  H9  UNL     1       1.588   2.353   0.578  1.00  0.00           H  
HETATM   50  H10 UNL     1       1.339   2.370  -1.140  1.00  0.00           H  
HETATM   51  H11 UNL     1      -0.395   1.602   1.133  1.00  0.00           H  
HETATM   52  H12 UNL     1      -0.722   2.404  -0.365  1.00  0.00           H  
HETATM   53  H13 UNL     1       0.120   1.084  -2.341  1.00  0.00           H  
HETATM   54  H14 UNL     1      -1.412   1.812  -2.007  1.00  0.00           H  
HETATM   55  H15 UNL     1      -1.905   0.618  -3.651  1.00  0.00           H  
HETATM   56  H16 UNL     1      -0.805  -1.846  -2.306  1.00  0.00           H  
HETATM   57  H17 UNL     1       0.640  -0.845  -2.484  1.00  0.00           H  
HETATM   58  H18 UNL     1       0.995  -2.963  -2.813  1.00  0.00           H  
HETATM   59  H19 UNL     1      -0.123  -2.817   0.777  1.00  0.00           H  
HETATM   60  H20 UNL     1      -1.794  -3.761  -0.239  1.00  0.00           H  
HETATM   61  H21 UNL     1      -1.860  -2.246   2.198  1.00  0.00           H  
HETATM   62  H22 UNL     1      -2.845  -2.572   0.825  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.682  -0.600   1.246  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.898  -0.501   3.274  1.00  0.00           H  
HETATM   65  H25 UNL     1      -1.259  -0.135   2.984  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.019   1.954   3.183  1.00  0.00           H  
HETATM   67  H27 UNL     1      -4.093  -1.039  -0.482  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.936  -1.163  -1.740  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.137   0.601  -2.777  1.00  0.00           H  
HETATM   70  H30 UNL     1      -6.055  -1.296  -0.475  1.00  0.00           H  
HETATM   71  H31 UNL     1      -8.442  -0.202  -0.137  1.00  0.00           H  
HETATM   72  H32 UNL     1      -6.014   2.807  -1.779  1.00  0.00           H  
HETATM   73  H33 UNL     1      -2.553   2.275   0.602  1.00  0.00           H  
HETATM   74  H34 UNL     1      -4.635   2.095   0.959  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.813   0.146   2.097  1.00  0.00           H  
HETATM   76  H36 UNL     1       2.405  -0.705   2.056  1.00  0.00           H  
HETATM   77  H37 UNL     1       1.300  -2.152   3.103  1.00  0.00           H  
HETATM   78  H38 UNL     1       1.749  -2.953   0.096  1.00  0.00           H  
HETATM   79  H39 UNL     1       2.532  -1.935  -1.249  1.00  0.00           H  
HETATM   80  H40 UNL     1       5.149  -2.767  -0.706  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3   44
CONECT    3    4    5
CONECT    4   45   46   47
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   34   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   14   23
CONECT   12   13   53   54
CONECT   13   55
CONECT   14   15   17   34
CONECT   15   16   56   57
CONECT   16   58
CONECT   17   18   19   59
CONECT   18   60
CONECT   19   20   61   62
CONECT   20   21   23   63
CONECT   21   22   64   65
CONECT   22   66
CONECT   23   24   32
CONECT   24   25   67   68
CONECT   25   26   31   69
CONECT   26   27   30   30
CONECT   27   28   28   70
CONECT   28   29   71
CONECT   29   30
CONECT   30   72
CONECT   31   32
CONECT   32   33   73
CONECT   33   74
CONECT   34   35   37
CONECT   35   36   75   76
CONECT   36   77
CONECT   37   38   78   79
CONECT   38   39   39   40
CONECT   40   80
END
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SMILES for HMDB0038682 (Musabalbisiane C)

C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO)[C@@]3(C[C@H](O[C@H]3O)C3=COC=C3)[C@H](CO)C[C@@H](O)[C@]2(CO)[C@@]1(CO)CC(O)=O
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INCHI for HMDB0038682 (Musabalbisiane C)

InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(1,3-Dioxobutyl)oxazolidin-2-oneHMDB
3-Acetoacetyl-1,3-oxazolidin-2-oneHMDB
2-[(1R,2R,2'r,4R,4AS,5R,5's,6R,8ar)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-[(2-methylbut-2-enoyl)oxy]-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-yl]acetateGenerator
Chemical FormulaC28H40O12
Average Molecular Weight568.61
Monoisotopic Molecular Weight568.251976744
IUPAC Name2-[(1R,2R,2'R,4R,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-yl]acetic acid
Traditional Name(1R,2R,2'R,4R,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}-hexahydrospiro[naphthalene-1,3'-oxolane]-5-ylacetic acid
CAS Registry Number143183-60-2
SMILES
C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO)[C@@]3(C[C@H](O[C@H]3O)C3=COC=C3)[C@H](CO)C[C@@H](O)[C@]2(CO)[C@@]1(CO)CC(O)=O
InChI Identifier
InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1
InChI KeyCPJNTZBFGMGXON-DFBMNNFESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentColensane and clerodane diterpenoids
Alternative Parents
Substituents
  • Clerodane diterpenoid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Cyclic alcohol
  • Heteroaromatic compound
  • Furan
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Hemiacetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Point278 - 280 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.88 g/LALOGPS
logP-0.53ALOGPS
logP-1.1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area207.35 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity138.57 m³·mol⁻¹ChemAxon
Polarizability58.13 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+224.2530932474
DeepCCS[M-H]-222.52630932474
DeepCCS[M-2H]-256.55930932474
DeepCCS[M+Na]+230.47230932474
AllCCS[M+H]+225.632859911
AllCCS[M+H-H2O]+224.432859911
AllCCS[M+NH4]+226.732859911
AllCCS[M+Na]+227.032859911
AllCCS[M-H]-227.132859911
AllCCS[M+Na-2H]-229.332859911
AllCCS[M+HCOO]-231.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Musabalbisiane CC\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO)[C@@]3(C[C@H](O[C@H]3O)C3=COC=C3)[C@H](CO)C[C@@H](O)[C@]2(CO)[C@@]1(CO)CC(O)=O4086.7Standard polar33892256
Musabalbisiane CC\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO)[C@@]3(C[C@H](O[C@H]3O)C3=COC=C3)[C@H](CO)C[C@@H](O)[C@]2(CO)[C@@]1(CO)CC(O)=O3910.2Standard non polar33892256
Musabalbisiane CC\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO)[C@@]3(C[C@H](O[C@H]3O)C3=COC=C3)[C@H](CO)C[C@@H](O)[C@]2(CO)[C@@]1(CO)CC(O)=O4542.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Musabalbisiane C,1TMS,isomer #1C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4418.5Semi standard non polar33892256
Musabalbisiane C,1TMS,isomer #2C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4486.4Semi standard non polar33892256
Musabalbisiane C,1TMS,isomer #3C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4424.1Semi standard non polar33892256
Musabalbisiane C,1TMS,isomer #4C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4447.8Semi standard non polar33892256
Musabalbisiane C,1TMS,isomer #5C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4421.0Semi standard non polar33892256
Musabalbisiane C,1TMS,isomer #6C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4446.0Semi standard non polar33892256
Musabalbisiane C,1TMS,isomer #7C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4411.1Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #1C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4294.1Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #10C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O4367.2Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #11C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C4352.6Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #12C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4297.1Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #13C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4314.9Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #14C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4319.7Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #15C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4291.5Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #16C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4322.6Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #17C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4335.2Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #18C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4314.8Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #19C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4322.9Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #2C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4311.0Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #20C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4289.6Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #21C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4310.3Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #3C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4292.3Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #4C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4352.8Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #5C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4312.6Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #6C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4287.5Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #7C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4348.4Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #8C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4368.9Semi standard non polar33892256
Musabalbisiane C,2TMS,isomer #9C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4362.8Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #1C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4230.3Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #10C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4254.8Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #11C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4224.6Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #12C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4195.6Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #13C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O4268.4Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #14C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C4240.9Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #15C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4203.7Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #16C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4279.7Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #17C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4263.2Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #18C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O4272.4Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #19C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C4243.0Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #2C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4211.8Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #20C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4276.8Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #21C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O4280.1Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #22C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C4252.2Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #23C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O4275.0Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #24C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C4248.9Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #25C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4249.6Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #26C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4232.9Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #27C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4232.4Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #28C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4199.0Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #29C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4241.6Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #3C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4259.3Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #30C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4212.8Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #31C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4210.4Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #32C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4249.3Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #33C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4214.4Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #34C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4220.3Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #35C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4213.9Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #4C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4235.3Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #5C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4195.3Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #6C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4220.6Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #7C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4267.9Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #8C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4243.4Semi standard non polar33892256
Musabalbisiane C,3TMS,isomer #9C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4205.7Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #1C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4170.8Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #10C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4152.1Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #11C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4202.7Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #12C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4183.4Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #13C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4149.8Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #14C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O4220.5Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #15C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C4177.0Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #16C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4162.4Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #17C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O4202.8Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #18C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C4171.7Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #19C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4144.3Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #2C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4212.7Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #20C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4175.6Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #21C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4221.3Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #22C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O4226.9Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #23C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C4181.8Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #24C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O4215.7Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #25C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C4179.4Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #26C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4182.4Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #27C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O4225.9Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #28C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C4186.0Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #29C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4186.3Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #3C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4194.5Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #30C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4185.7Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #31C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4190.5Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #32C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4150.5Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #33C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4150.7Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #34C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4162.7Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #35C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O[Si](C)(C)C4159.8Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #4C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O[Si](C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4147.3Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #5C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O4189.4Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #6C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C)CC(=O)O4173.8Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #7C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C4139.7Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #8C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO[Si](C)(C)C)CC(=O)O4213.8Semi standard non polar33892256
Musabalbisiane C,4TMS,isomer #9C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C)[C@](CO[Si](C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C4174.1Semi standard non polar33892256
Musabalbisiane C,1TBDMS,isomer #1C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4611.7Semi standard non polar33892256
Musabalbisiane C,1TBDMS,isomer #2C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]1(CO)CC(=O)O4680.7Semi standard non polar33892256
Musabalbisiane C,1TBDMS,isomer #3C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4653.6Semi standard non polar33892256
Musabalbisiane C,1TBDMS,isomer #4C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4645.2Semi standard non polar33892256
Musabalbisiane C,1TBDMS,isomer #5C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C(C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4606.7Semi standard non polar33892256
Musabalbisiane C,1TBDMS,isomer #6C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CC(=O)O4642.7Semi standard non polar33892256
Musabalbisiane C,1TBDMS,isomer #7C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C(C)(C)C4659.0Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #1C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)[C@](CO[Si](C)(C)C(C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4676.9Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #10C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]1(CO[Si](C)(C)C(C)(C)C)CC(=O)O4757.9Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #11C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]1(CO)CC(=O)O[Si](C)(C)C(C)(C)C4765.0Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #12C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C(C)(C)C)([C@H](O)C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4703.1Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #13C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4730.1Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #14C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CC(=O)O4743.1Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #15C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C(C)(C)C4751.4Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #16C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C(C)(C)C)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4691.2Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #17C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CC(=O)O4722.2Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #18C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C(C)(C)C4732.9Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #19C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C(C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CC(=O)O4703.6Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #2C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)[C@](CO)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4695.3Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #20C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C(C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C(C)(C)C4706.3Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #21C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C4737.8Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #3C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O4717.3Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #4C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]1(CO)CC(=O)O4736.0Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #5C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CC(=O)O4708.5Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #6C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O)[C@@]1(CO)CC(=O)O[Si](C)(C)C(C)(C)C4715.0Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #7C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO[Si](C)(C)C(C)(C)C)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]1(CO)CC(=O)O4722.2Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #8C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CO)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]1(CO)CC(=O)O4749.7Semi standard non polar33892256
Musabalbisiane C,2TBDMS,isomer #9C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]23C[C@@H](C2=COC=C2)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]1(CO)CC(=O)O4777.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (Non-derivatized) - 70eV, Positivesplash10-0k9i-3009370000-b02572166c94f4cecc2e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (1 TMS) - 70eV, Positivesplash10-0bwa-6004958000-a9adf41b5a8a3eaf45b12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS ("Musabalbisiane C,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Musabalbisiane C 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 - Musabalbisiane C 10V, Negative-QTOFsplash10-014j-0000190000-c1c5c07cc42cc4e61bd42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Musabalbisiane C 20V, Negative-QTOFsplash10-066r-2000290000-ae45670468003074b1012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Musabalbisiane C 40V, Negative-QTOFsplash10-0a4i-9000760000-04e92673685baa73c7a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Musabalbisiane C 10V, Negative-QTOFsplash10-014i-3000190000-32f131fd566e2b321b272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Musabalbisiane C 20V, Negative-QTOFsplash10-0ar4-9000680000-eb29ae5365fb73ee670b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Musabalbisiane C 40V, Negative-QTOFsplash10-0006-9000010000-f3c02ad81f521002f2c32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Musabalbisiane C 10V, Positive-QTOFsplash10-0f89-0000190000-2961ac2e79212ae81ed12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Musabalbisiane C 20V, Positive-QTOFsplash10-001i-2000290000-55681c42ca0c5a02b5612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Musabalbisiane C 40V, Positive-QTOFsplash10-001i-9000310000-8146889a9fbfe2981d412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Musabalbisiane C 10V, Positive-QTOFsplash10-014i-0000290000-4274372ea1675ed911f62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Musabalbisiane C 20V, Positive-QTOFsplash10-00dr-0000690000-1bd5670c33c297ef7c7c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Musabalbisiane C 40V, Positive-QTOFsplash10-0a4i-9122250000-ed6c02021efad58cfe6b2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018086
KNApSAcK IDC00057062
Chemspider ID30777288
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752424
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.