Hmdb loader

Showing metabocard for Madlongiside C (HMDB0037904)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:09:23 UTC
Update Date2022-03-07 02:55:33 UTC
HMDB IDHMDB0037904
Secondary Accession Numbers
  • HMDB37904
Metabolite Identification
Common NameMadlongiside C
DescriptionMadlongiside C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Madlongiside C.
Structure
Data?1563863106
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037904 (Madlongiside C)


  Mrv0541 02241211062D          

 45 50  0  0  0  0            999 V2000
   -4.6434   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5012   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6854   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
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  6 12  1  0  0  0  0
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 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037904 (Madlongiside C)

HMDB0037904
     RDKit          3D
Madlongiside C
101106  0  0  0  0  0  0  0  0999 V2000
    3.9276   -3.0177   -1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -1.9435   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.0704   -3.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.6251   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    0.4724   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    0.0117    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.5643    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -1.6885    1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0767    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -0.4473    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -0.7098    0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
M  END
Download

3D SDF for HMDB0037904 (Madlongiside C)


  Mrv0541 02241211062D          

 45 50  0  0  0  0            999 V2000
   -4.6434   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7861   -2.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0711   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6854   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7861   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7861    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7456   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583   -2.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5012    0.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5012   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 26  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037904

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(=O)OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O10/c1-30(2)9-11-35(29(43)45-28-25(41)24(40)22(39)16-44-28)12-10-33(5)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)32(4,17-36)26(31)20(37)15-34(23,33)6/h7,19-28,36-42H,8-17H2,1-6H3

> <INCHI_KEY>
LHEBDLOFQQYJHH-UHFFFAOYSA-N

> <FORMULA>
C35H56O10

> <MOLECULAR_WEIGHT>
636.8131

> <EXACT_MASS>
636.387348012

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
70.24997431264399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.2926607213333323

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.178986528339287

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209463576743163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.789446682069287

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
164.82190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037904 (Madlongiside C)

HMDB0037904
     RDKit          3D
Madlongiside C
101106  0  0  0  0  0  0  0  0999 V2000
    3.9276   -3.0177   -1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -1.9435   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.0704   -3.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.6251   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    0.4724   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    0.0117    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.5643    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -1.6885    1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0767    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -0.4473    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -0.7098    0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    0.4799   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    1.2415    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894    1.0875    0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    0.6238    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652   -0.5199    2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    0.3444    2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -0.3322    3.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    1.0713    1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    0.9147    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    0.6677    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    1.8425   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.5398   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -1.0547   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -0.4866   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0447    0.8209   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    2.1096   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814    0.0350   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    0.2202   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8176    1.2064   -2.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9465    0.4875   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0499   -0.3144   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6865    1.0145    2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1482   -1.5710    1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9216    1.4025    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    0.4852    2.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    1.4450    1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    0.3321    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -0.8797    1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.0977   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -2.2291   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -3.2836   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7185   -0.2402   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.6511   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.3521   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6792   -1.4571    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730    1.1199   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0750    1.9356    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0223    1.8591    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2169   -1.4102    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0474   -2.4652    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1751   -1.4543    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -2.8684   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -2.9477   -0.1354 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 23 44  1  0
 44 45  1  0
 45  2  1  0
 44  6  1  0
 17 10  1  0
 42 21  1  0
 42 26  1  0
 38 27  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
 10 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
M  END
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PDB for HMDB0037904 (Madlongiside C)

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  O   UNK     0      -8.668  -3.285   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.336  -2.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.336  -0.975   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.668  -0.205   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.001  -0.205   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.669  -0.975   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.669   0.565   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.334  -4.825   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.334  -3.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.999  -2.513   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.999  -0.973   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.669  -2.515   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.001  -3.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.013  -4.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.667   3.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.667   2.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.667   1.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.999   2.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.334   1.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.334  -0.205   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.334   3.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.334   2.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.999   1.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.999  -0.203   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.667  -0.973   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.667  -0.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.667  -1.743   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.992  -4.464   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.509  -4.197   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.011   5.596   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.999   4.417   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.990   5.596   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.669   1.337   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.334   0.567   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.334  -0.975   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.669  -1.745   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.001  -0.975   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.336  -1.745   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.336  -3.285   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.001  -4.055   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.669  -3.285   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.668  -4.055   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.001  -5.596   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.334  -4.055   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.229  -2.307   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12   20                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   20   26   45                                             
CONECT   12    6    9   13                                                  
CONECT   13    2   12   14   28                                             
CONECT   14   13                                                            
CONECT   15   16   31                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    6   11   19                                                  
CONECT   21   22   31                                                       
CONECT   22   21   23                                                       
CONECT   23   16   22   24   34                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   11   17   25   27                                             
CONECT   27   26                                                            
CONECT   28   13   29                                                       
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   15   21   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   23   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41   43                                                  
CONECT   41   36   40   44                                                  
CONECT   42   39                                                            
CONECT   43   40                                                            
CONECT   44   41                                                            
CONECT   45   11                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END
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3D PDB for HMDB0037904 (Madlongiside C)

COMPND    HMDB0037904
HETATM    1  C1  UNL     1       3.928  -3.018  -1.958  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.833  -1.944  -1.922  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.112  -2.070  -3.253  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.507  -0.625  -1.893  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.732   0.472  -1.212  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.334   0.012   0.159  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.593  -0.564   0.765  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.509  -1.689   1.285  1.00  0.00           O  
HETATM    9  O2  UNL     1       4.800   0.077   0.774  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.984  -0.447   1.341  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.951  -0.710   0.399  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.435   0.480  -0.158  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.240   1.242   0.894  1.00  0.00           C  
HETATM   14  O4  UNL     1       9.589   1.088   0.599  1.00  0.00           O  
HETATM   15  C11 UNL     1       7.989   0.624   2.261  1.00  0.00           C  
HETATM   16  O5  UNL     1       8.765  -0.520   2.396  1.00  0.00           O  
HETATM   17  C12 UNL     1       6.519   0.344   2.467  1.00  0.00           C  
HETATM   18  O6  UNL     1       6.415  -0.332   3.684  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.803   1.071   1.074  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.366   0.915   1.434  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.517   0.668   0.241  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.395   1.842  -0.656  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.030  -0.540  -0.451  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.776  -1.055  -1.378  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.128  -0.487  -1.707  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.837  -0.062  -0.447  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.045   0.821  -0.699  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.708   2.110  -1.418  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.881   0.035  -1.694  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.340   0.220  -1.617  1.00  0.00           C  
HETATM   31  O7  UNL     1      -6.818   1.206  -2.514  1.00  0.00           O  
HETATM   32  C25 UNL     1      -6.946   0.487  -0.297  1.00  0.00           C  
HETATM   33  O8  UNL     1      -8.050  -0.314  -0.004  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.977   0.303   0.875  1.00  0.00           C  
HETATM   35  C27 UNL     1      -6.687   1.014   2.047  1.00  0.00           C  
HETATM   36  C28 UNL     1      -5.856  -1.099   1.217  1.00  0.00           C  
HETATM   37  O9  UNL     1      -7.148  -1.571   1.583  1.00  0.00           O  
HETATM   38  C29 UNL     1      -4.782   1.138   0.571  1.00  0.00           C  
HETATM   39  C30 UNL     1      -3.922   1.403   1.763  1.00  0.00           C  
HETATM   40  O10 UNL     1      -4.149   0.485   2.819  1.00  0.00           O  
HETATM   41  C31 UNL     1      -2.445   1.445   1.513  1.00  0.00           C  
HETATM   42  C32 UNL     1      -1.932   0.332   0.653  1.00  0.00           C  
HETATM   43  C33 UNL     1      -1.805  -0.880   1.591  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.337  -1.098  -0.052  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.846  -2.229  -0.848  1.00  0.00           C  
HETATM   46  H1  UNL     1       4.174  -3.284  -0.910  1.00  0.00           H  
HETATM   47  H2  UNL     1       3.658  -3.866  -2.585  1.00  0.00           H  
HETATM   48  H3  UNL     1       4.869  -2.580  -2.396  1.00  0.00           H  
HETATM   49  H4  UNL     1       1.481  -1.157  -3.432  1.00  0.00           H  
HETATM   50  H5  UNL     1       1.527  -3.002  -3.325  1.00  0.00           H  
HETATM   51  H6  UNL     1       2.871  -2.036  -4.086  1.00  0.00           H  
HETATM   52  H7  UNL     1       3.718  -0.240  -2.936  1.00  0.00           H  
HETATM   53  H8  UNL     1       4.507  -0.651  -1.414  1.00  0.00           H  
HETATM   54  H9  UNL     1       3.397   1.352  -1.086  1.00  0.00           H  
HETATM   55  H10 UNL     1       1.923   0.749  -1.882  1.00  0.00           H  
HETATM   56  H11 UNL     1       5.679  -1.457   1.753  1.00  0.00           H  
HETATM   57  H12 UNL     1       6.573   1.120  -0.423  1.00  0.00           H  
HETATM   58  H13 UNL     1       8.038   0.329  -1.062  1.00  0.00           H  
HETATM   59  H14 UNL     1       7.988   2.314   0.861  1.00  0.00           H  
HETATM   60  H15 UNL     1      10.075   1.936   0.490  1.00  0.00           H  
HETATM   61  H16 UNL     1       8.302   1.371   3.017  1.00  0.00           H  
HETATM   62  H17 UNL     1       9.211  -0.750   1.558  1.00  0.00           H  
HETATM   63  H18 UNL     1       6.042   1.366   2.541  1.00  0.00           H  
HETATM   64  H19 UNL     1       6.552  -1.290   3.503  1.00  0.00           H  
HETATM   65  H20 UNL     1       2.121   2.096   0.784  1.00  0.00           H  
HETATM   66  H21 UNL     1       2.360   0.943   2.064  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.280   0.125   2.204  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.022   1.859   1.904  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.613   2.328  -0.459  1.00  0.00           H  
HETATM   70  H25 UNL     1      -0.303   1.607  -1.747  1.00  0.00           H  
HETATM   71  H26 UNL     1      -1.087   2.686  -0.460  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.437  -1.900  -1.913  1.00  0.00           H  
HETATM   73  H28 UNL     1      -2.015   0.247  -2.485  1.00  0.00           H  
HETATM   74  H29 UNL     1      -2.662  -1.347  -2.217  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.374  -1.021  -0.133  1.00  0.00           H  
HETATM   76  H31 UNL     1      -3.493   2.948  -0.722  1.00  0.00           H  
HETATM   77  H32 UNL     1      -2.957   2.026  -2.190  1.00  0.00           H  
HETATM   78  H33 UNL     1      -4.665   2.423  -1.935  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.585   0.340  -2.747  1.00  0.00           H  
HETATM   80  H35 UNL     1      -4.608  -1.062  -1.712  1.00  0.00           H  
HETATM   81  H36 UNL     1      -6.817  -0.731  -2.007  1.00  0.00           H  
HETATM   82  H37 UNL     1      -6.959   0.818  -3.413  1.00  0.00           H  
HETATM   83  H38 UNL     1      -7.302   1.544  -0.227  1.00  0.00           H  
HETATM   84  H39 UNL     1      -8.350  -0.864  -0.747  1.00  0.00           H  
HETATM   85  H40 UNL     1      -6.477   0.453   2.986  1.00  0.00           H  
HETATM   86  H41 UNL     1      -6.329   2.039   2.188  1.00  0.00           H  
HETATM   87  H42 UNL     1      -7.801   0.960   1.912  1.00  0.00           H  
HETATM   88  H43 UNL     1      -5.634  -1.723   0.312  1.00  0.00           H  
HETATM   89  H44 UNL     1      -5.217  -1.410   2.031  1.00  0.00           H  
HETATM   90  H45 UNL     1      -7.047  -2.465   2.025  1.00  0.00           H  
HETATM   91  H46 UNL     1      -5.277   2.150   0.363  1.00  0.00           H  
HETATM   92  H47 UNL     1      -4.156   2.391   2.272  1.00  0.00           H  
HETATM   93  H48 UNL     1      -3.662   0.786   3.603  1.00  0.00           H  
HETATM   94  H49 UNL     1      -2.176   2.455   1.215  1.00  0.00           H  
HETATM   95  H50 UNL     1      -1.963   1.329   2.533  1.00  0.00           H  
HETATM   96  H51 UNL     1      -1.580  -0.589   2.617  1.00  0.00           H  
HETATM   97  H52 UNL     1      -1.207  -1.679   1.163  1.00  0.00           H  
HETATM   98  H53 UNL     1      -2.858  -1.296   1.627  1.00  0.00           H  
HETATM   99  H54 UNL     1       1.175  -1.454   1.025  1.00  0.00           H  
HETATM  100  H55 UNL     1       0.995  -2.868  -1.169  1.00  0.00           H  
HETATM  101  H56 UNL     1       2.373  -2.948  -0.135  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4   45
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   19   44
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   17   56
CONECT   11   12
CONECT   12   13   57   58
CONECT   13   14   15   59
CONECT   14   60
CONECT   15   16   17   61
CONECT   16   62
CONECT   17   18   63
CONECT   18   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   23   42
CONECT   22   69   70   71
CONECT   23   24   24   44
CONECT   24   25   72
CONECT   25   26   73   74
CONECT   26   27   42   75
CONECT   27   28   29   38
CONECT   28   76   77   78
CONECT   29   30   79   80
CONECT   30   31   32   81
CONECT   31   82
CONECT   32   33   34   83
CONECT   33   84
CONECT   34   35   36   38
CONECT   35   85   86   87
CONECT   36   37   88   89
CONECT   37   90
CONECT   38   39   91
CONECT   39   40   41   92
CONECT   40   93
CONECT   41   42   94   95
CONECT   42   43
CONECT   43   96   97   98
CONECT   44   45   99
CONECT   45  100  101
END
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SMILES for HMDB0037904 (Madlongiside C)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(=O)OC1OCC(O)C(O)C1O
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INCHI for HMDB0037904 (Madlongiside C)

InChI=1S/C35H56O10/c1-30(2)9-11-35(29(43)45-28-25(41)24(40)22(39)16-44-28)12-10-33(5)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)32(4,17-36)26(31)20(37)15-34(23,33)6/h7,19-28,36-42H,8-17H2,1-6H3
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Synonyms
ValueSource
3,4,5-Trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Chemical FormulaC35H56O10
Average Molecular Weight636.8131
Monoisotopic Molecular Weight636.387348012
IUPAC Name3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number67258-70-2
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(=O)OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1S/C35H56O10/c1-30(2)9-11-35(29(43)45-28-25(41)24(40)22(39)16-44-28)12-10-33(5)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)32(4,17-36)26(31)20(37)15-34(23,33)6/h7,19-28,36-42H,8-17H2,1-6H3
InChI KeyLHEBDLOFQQYJHH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • Steroid
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Point196 - 198 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility27.88 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP1.84ALOGPS
logP1.29ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity164.82 m³·mol⁻¹ChemAxon
Polarizability70.25 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+240.76531661259
DarkChem[M-H]-230.46231661259
DeepCCS[M-2H]-278.0130932474
DeepCCS[M+Na]+252.82430932474
AllCCS[M+H]+245.332859911
AllCCS[M+H-H2O]+244.632859911
AllCCS[M+NH4]+245.932859911
AllCCS[M+Na]+246.132859911
AllCCS[M-H]-226.732859911
AllCCS[M+Na-2H]-230.632859911
AllCCS[M+HCOO]-235.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Madlongiside CCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(=O)OC1OCC(O)C(O)C1O3132.8Standard polar33892256
Madlongiside CCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(=O)OC1OCC(O)C(O)C1O4438.8Standard non polar33892256
Madlongiside CCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(=O)OC1OCC(O)C(O)C1O5264.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Madlongiside C,1TMS,isomer #1CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15115.2Semi standard non polar33892256
Madlongiside C,1TMS,isomer #2CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15109.2Semi standard non polar33892256
Madlongiside C,1TMS,isomer #3CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C15117.6Semi standard non polar33892256
Madlongiside C,1TMS,isomer #4CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C15125.4Semi standard non polar33892256
Madlongiside C,1TMS,isomer #5CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15182.5Semi standard non polar33892256
Madlongiside C,1TMS,isomer #6CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15178.3Semi standard non polar33892256
Madlongiside C,1TMS,isomer #7CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15166.9Semi standard non polar33892256
Madlongiside C,2TMS,isomer #1CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15054.4Semi standard non polar33892256
Madlongiside C,2TMS,isomer #10CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14991.2Semi standard non polar33892256
Madlongiside C,2TMS,isomer #11CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14982.3Semi standard non polar33892256
Madlongiside C,2TMS,isomer #12CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C15067.2Semi standard non polar33892256
Madlongiside C,2TMS,isomer #13CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C15052.1Semi standard non polar33892256
Madlongiside C,2TMS,isomer #14CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C15040.2Semi standard non polar33892256
Madlongiside C,2TMS,isomer #15CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C15014.6Semi standard non polar33892256
Madlongiside C,2TMS,isomer #16CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C15067.6Semi standard non polar33892256
Madlongiside C,2TMS,isomer #17CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C15049.9Semi standard non polar33892256
Madlongiside C,2TMS,isomer #18CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C15038.9Semi standard non polar33892256
Madlongiside C,2TMS,isomer #19CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15151.4Semi standard non polar33892256
Madlongiside C,2TMS,isomer #2CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15035.0Semi standard non polar33892256
Madlongiside C,2TMS,isomer #20CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15127.3Semi standard non polar33892256
Madlongiside C,2TMS,isomer #21CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15139.8Semi standard non polar33892256
Madlongiside C,2TMS,isomer #3CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15030.1Semi standard non polar33892256
Madlongiside C,2TMS,isomer #4CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15036.0Semi standard non polar33892256
Madlongiside C,2TMS,isomer #5CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C15004.5Semi standard non polar33892256
Madlongiside C,2TMS,isomer #6CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14970.5Semi standard non polar33892256
Madlongiside C,2TMS,isomer #7CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15048.9Semi standard non polar33892256
Madlongiside C,2TMS,isomer #8CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15026.7Semi standard non polar33892256
Madlongiside C,2TMS,isomer #9CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15023.8Semi standard non polar33892256
Madlongiside C,3TMS,isomer #1CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C14947.3Semi standard non polar33892256
Madlongiside C,3TMS,isomer #10CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14896.8Semi standard non polar33892256
Madlongiside C,3TMS,isomer #11CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14872.3Semi standard non polar33892256
Madlongiside C,3TMS,isomer #12CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14836.4Semi standard non polar33892256
Madlongiside C,3TMS,isomer #13CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14902.2Semi standard non polar33892256
Madlongiside C,3TMS,isomer #14CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14860.2Semi standard non polar33892256
Madlongiside C,3TMS,isomer #15CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C14842.0Semi standard non polar33892256
Madlongiside C,3TMS,isomer #16CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14933.1Semi standard non polar33892256
Madlongiside C,3TMS,isomer #17CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14928.5Semi standard non polar33892256
Madlongiside C,3TMS,isomer #18CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14883.2Semi standard non polar33892256
Madlongiside C,3TMS,isomer #19CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14863.9Semi standard non polar33892256
Madlongiside C,3TMS,isomer #2CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C14944.4Semi standard non polar33892256
Madlongiside C,3TMS,isomer #20CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14927.1Semi standard non polar33892256
Madlongiside C,3TMS,isomer #21CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14844.8Semi standard non polar33892256
Madlongiside C,3TMS,isomer #22CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14820.6Semi standard non polar33892256
Madlongiside C,3TMS,isomer #23CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14860.9Semi standard non polar33892256
Madlongiside C,3TMS,isomer #24CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14842.3Semi standard non polar33892256
Madlongiside C,3TMS,isomer #25CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C14827.1Semi standard non polar33892256
Madlongiside C,3TMS,isomer #26CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14970.6Semi standard non polar33892256
Madlongiside C,3TMS,isomer #27CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14964.5Semi standard non polar33892256
Madlongiside C,3TMS,isomer #28CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C14905.0Semi standard non polar33892256
Madlongiside C,3TMS,isomer #29CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14960.2Semi standard non polar33892256
Madlongiside C,3TMS,isomer #3CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14919.5Semi standard non polar33892256
Madlongiside C,3TMS,isomer #30CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C14870.1Semi standard non polar33892256
Madlongiside C,3TMS,isomer #31CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C14879.4Semi standard non polar33892256
Madlongiside C,3TMS,isomer #32CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14962.2Semi standard non polar33892256
Madlongiside C,3TMS,isomer #33CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14958.1Semi standard non polar33892256
Madlongiside C,3TMS,isomer #34CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14951.9Semi standard non polar33892256
Madlongiside C,3TMS,isomer #35CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15092.9Semi standard non polar33892256
Madlongiside C,3TMS,isomer #4CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14895.0Semi standard non polar33892256
Madlongiside C,3TMS,isomer #5CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14856.7Semi standard non polar33892256
Madlongiside C,3TMS,isomer #6CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C14940.8Semi standard non polar33892256
Madlongiside C,3TMS,isomer #7CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14876.8Semi standard non polar33892256
Madlongiside C,3TMS,isomer #8CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14857.0Semi standard non polar33892256
Madlongiside C,3TMS,isomer #9CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14815.9Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #1CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15325.0Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #2CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15317.1Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #3CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15312.9Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #4CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15333.6Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #5CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15398.6Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #6CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15388.8Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #7CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15385.4Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #1CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15500.0Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #10CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15423.0Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #11CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15427.2Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #12CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15497.9Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #13CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15491.4Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #14CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15472.6Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #15CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15438.3Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #16CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15511.1Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #17CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15493.7Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #18CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15492.9Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #19CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15606.6Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #2CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15477.7Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #20CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15583.3Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #21CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15596.3Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #3CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15483.4Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #4CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15480.9Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #5CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15431.0Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #6CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15410.2Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #7CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15501.0Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #8CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15479.6Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #9CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15481.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aou-2200349000-e316486d9c08117a9f4f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 10V, Positive-QTOFsplash10-00kr-0200928000-4138a4f1d9f85d31b3752015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 20V, Positive-QTOFsplash10-00kr-0200913000-9529e5130cf9a9d0a4a12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 40V, Positive-QTOFsplash10-000i-3200911000-cbfd535cc6277370c9be2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 10V, Negative-QTOFsplash10-000i-1200749000-6188b9d2d2d005eb4b0e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 20V, Negative-QTOFsplash10-0019-2600943000-9751f78895817b45cc732015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 40V, Negative-QTOFsplash10-006x-9100720000-f73a1dc528ae7328dc192015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 10V, Negative-QTOFsplash10-000i-0200449000-d28d954b8a918316e2d92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 20V, Negative-QTOFsplash10-05a9-9700747000-c834d09d0a52e6ad38fe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 40V, Negative-QTOFsplash10-0ab9-1000910000-2a607a8e7e46177493492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 10V, Positive-QTOFsplash10-000i-0000419000-5f599d4edf19a41eeb202021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 20V, Positive-QTOFsplash10-000i-0200921000-c5de59c2cf84169b9e472021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 40V, Positive-QTOFsplash10-00xr-0619100000-205f6377a13b4101e4602021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB017060
KNApSAcK IDC00046809
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73814006
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1864081
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.