Hmdb loader

Showing metabocard for 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol (HMDB0041184)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:50:59 UTC
Update Date2022-03-07 02:56:55 UTC
HMDB IDHMDB0041184
Secondary Accession Numbers
  • HMDB41184
Metabolite Identification
Common Name3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol
Description3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol.
Structure
Data?1563863634
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041184 (3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol)


  Mrv0541 05061312272D          

 67 71  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0041184 (3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol)

HMDB0041184
     RDKit          3D
3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol
177181  0  0  0  0  0  0  0  0999 V2000
    5.8412   -3.7205   -4.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -4.3176   -3.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104   -4.9256   -2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041184 (3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol)


  Mrv0541 05061312272D          

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M  END
> <DATABASE_ID>
HMDB0041184

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC12CCC(C1C1CCC3C4(C)CC(O)C(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C62H110O5/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-54(64)66-47-62-43-40-49(48(3)4)56(62)50-38-39-53-59(7)46-51(63)57(58(5,6)52(59)41-42-61(53,9)60(50,8)44-45-62)67-55(65)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h49-53,56-57,63H,3,10-47H2,1-2,4-9H3

> <INCHI_KEY>
RHHIAWXSQKGCMB-UHFFFAOYSA-N

> <FORMULA>
C62H110O5

> <MOLECULAR_WEIGHT>
935.5338

> <EXACT_MASS>
934.83532663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
123.74345476176339

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[17-(hexadecanoyloxy)-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl]methyl hexadecanoate

> <ALOGPS_LOGP>
10.45

> <JCHEM_LOGP>
18.934479522

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.140943569297377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.174551282789327

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
281.2273

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[17-(hexadecanoyloxy)-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl]methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041184 (3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol)

HMDB0041184
     RDKit          3D
3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol
177181  0  0  0  0  0  0  0  0999 V2000
    5.8412   -3.7205   -4.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -4.3176   -3.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104   -4.9256   -2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.5123   -4.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808   -4.1187   -5.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426   -2.7176   -5.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -2.6393   -4.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -2.3430   -4.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -1.0847   -5.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532   -0.3394   -5.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -0.7872   -5.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7477   -4.5602    4.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -4.9259    4.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -3.3891    4.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786   -2.8744    5.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -2.8682    6.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -3.3196    7.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -2.4862    7.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -1.1100    7.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -0.5670    6.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    0.7957    6.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    1.2519    5.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    2.5161    5.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    2.7880    4.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956    3.3078    2.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    3.1415    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130    3.7825    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4632    2.6094   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1053   -2.4426    4.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -2.5344    5.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.0463    4.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -2.5919    2.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3034   -2.5732    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -1.8572   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -3.9056   -3.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -3.2463   -4.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3074   -5.6755   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0905    3.0133   -6.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7427    1.8972   -4.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.4758   -3.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4392   -2.8340    8.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -0.4107    8.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.9807    8.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -0.3499    5.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -1.2238    5.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.5111    6.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.6500    7.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    1.3485    4.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    0.4695    4.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    3.3150    5.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759    2.3366    6.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    1.8824    3.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984    3.5566    4.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    4.3885    3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    2.8050    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    2.0690    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719    3.6479    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421    3.6745    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    4.9325    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    2.1745   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    3.7172   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627    2.8356   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    4.3602   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208    3.0210   -3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460    1.5403   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4731    2.0652   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2480    3.6485   -3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4470    0.7611   -3.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8277    2.2866   -4.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1035    1.6999   -4.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -1.6374    5.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509   -3.4051    5.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -2.5091    4.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -0.2492    4.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -0.8887    5.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -0.9790    4.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -2.4906    2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -0.5347    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.0035    2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.5828    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -1.7637    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -2.3472    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771   -1.9414   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -0.7894    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -4.6074   -3.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END
Download

PDB for HMDB0041184 (3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.566  -3.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.231  -4.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.101  -3.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.101  -1.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.566  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.566  -1.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.898  -1.084   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.232  -1.854   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.567  -1.084   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.535   5.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.060   3.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.553   3.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.231  -1.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.231   0.456   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.101   1.226   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.436   0.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.771   1.226   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.089   2.732   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.621   2.894   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.248   1.487   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.103   0.456   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.509  -0.171   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.757   0.735   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.103  -1.084   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.771  -1.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.436  -1.084   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.436  -2.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.888  -5.343   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.898  -4.165   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.909  -5.343   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.232  -3.394   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.567  -4.165   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.090  -0.311   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.899  -3.397   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.231  -4.165   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.563  -3.397   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.896  -4.165   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.228  -3.397   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.560  -4.165   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.892  -3.397   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.224  -4.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.556  -3.397   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.556  -1.857   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -19.891  -1.087   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.899  -1.857   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -19.891   0.453   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.556   1.223   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.222   0.453   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.887   1.223   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.552   0.453   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.943  -0.186   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.288   0.558   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.607  -0.232   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.949   0.512   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.269  -0.279   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.614   0.463   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.933  -0.327   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.278   0.417   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.597  -0.374   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.572  -1.914   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.891  -2.707   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       7.917  -1.726   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      19.865  -4.247   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.518  -4.994   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      17.196  -4.200   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.848  -4.947   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.527  -4.152   0.000  0.00  0.00           C+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   13   26   33                                             
CONECT    5    6                                                            
CONECT    6    1    5    7   13                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   18                                                  
CONECT   12   11                                                            
CONECT   13    4    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   21                                                  
CONECT   18   11   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   17   20   22   24                                             
CONECT   22   21   23                                                       
CONECT   23   22   51                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26    4   16   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1   28   30   31                                             
CONECT   30   29                                                            
CONECT   31    8   29   32                                                  
CONECT   32   31   34                                                       
CONECT   33    4                                                            
CONECT   34   32   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   46                                                       
CONECT   45   34                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   23   52   62                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   63                                                       
CONECT   62   51                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END
Download

3D PDB for HMDB0041184 (3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol)

COMPND    HMDB0041184
HETATM    1  C1  UNL     1       5.841  -3.721  -4.386  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.875  -4.318  -3.779  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.410  -4.926  -2.486  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.511  -4.512  -4.212  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.181  -4.119  -5.643  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.743  -2.718  -5.524  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.982  -2.639  -4.209  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.571  -2.343  -4.553  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.606  -1.085  -5.248  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.453  -0.339  -5.645  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.628  -0.787  -5.380  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.233   0.936  -6.354  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.250   2.195  -5.575  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.753   2.179  -4.480  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.863   3.507  -3.748  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.912   3.292  -2.682  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.304   4.516  -1.902  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.339   4.093  -0.835  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.671   3.206   0.206  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.728   4.018   1.045  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.914   3.117   1.962  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.025   2.356   1.063  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.949   1.392   1.808  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.865   0.832   0.717  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.905  -0.108   1.185  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.388  -1.367   1.788  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.564  -1.497  -3.409  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.881  -1.371  -2.058  1.00  0.00           C  
HETATM   29  C27 UNL     1       1.694  -2.689  -1.356  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.257  -3.014  -1.270  1.00  0.00           C  
HETATM   31  C29 UNL     1       2.451  -3.823  -2.025  1.00  0.00           C  
HETATM   32  C30 UNL     1       1.945  -5.118  -1.402  1.00  0.00           C  
HETATM   33  C31 UNL     1       1.950  -5.107   0.078  1.00  0.00           C  
HETATM   34  C32 UNL     1       2.466  -3.875   0.761  1.00  0.00           C  
HETATM   35  C33 UNL     1       2.110  -3.858   2.231  1.00  0.00           C  
HETATM   36  C34 UNL     1       2.986  -4.982   2.846  1.00  0.00           C  
HETATM   37  C35 UNL     1       0.733  -4.246   2.585  1.00  0.00           C  
HETATM   38  C36 UNL     1       0.748  -4.560   4.100  1.00  0.00           C  
HETATM   39  O3  UNL     1      -0.584  -4.926   4.356  1.00  0.00           O  
HETATM   40  C37 UNL     1       1.145  -3.389   4.938  1.00  0.00           C  
HETATM   41  O4  UNL     1      -0.079  -2.874   5.463  1.00  0.00           O  
HETATM   42  C38 UNL     1      -0.411  -2.868   6.794  1.00  0.00           C  
HETATM   43  O5  UNL     1       0.577  -3.320   7.530  1.00  0.00           O  
HETATM   44  C39 UNL     1      -1.577  -2.486   7.525  1.00  0.00           C  
HETATM   45  C40 UNL     1      -2.035  -1.110   7.587  1.00  0.00           C  
HETATM   46  C41 UNL     1      -2.505  -0.567   6.281  1.00  0.00           C  
HETATM   47  C42 UNL     1      -3.172   0.796   6.523  1.00  0.00           C  
HETATM   48  C43 UNL     1      -3.761   1.252   5.231  1.00  0.00           C  
HETATM   49  C44 UNL     1      -4.645   2.516   5.377  1.00  0.00           C  
HETATM   50  C45 UNL     1      -5.297   2.788   4.041  1.00  0.00           C  
HETATM   51  C46 UNL     1      -4.396   3.308   2.968  1.00  0.00           C  
HETATM   52  C47 UNL     1      -5.056   3.141   1.611  1.00  0.00           C  
HETATM   53  C48 UNL     1      -4.313   3.782   0.484  1.00  0.00           C  
HETATM   54  C49 UNL     1      -4.768   3.258  -0.845  1.00  0.00           C  
HETATM   55  C50 UNL     1      -6.242   3.328  -1.128  1.00  0.00           C  
HETATM   56  C51 UNL     1      -6.463   2.609  -2.493  1.00  0.00           C  
HETATM   57  C52 UNL     1      -7.912   2.578  -2.871  1.00  0.00           C  
HETATM   58  C53 UNL     1      -8.072   1.818  -4.170  1.00  0.00           C  
HETATM   59  C54 UNL     1       2.105  -2.443   4.348  1.00  0.00           C  
HETATM   60  C55 UNL     1       3.440  -2.534   5.144  1.00  0.00           C  
HETATM   61  C56 UNL     1       1.598  -1.046   4.689  1.00  0.00           C  
HETATM   62  C57 UNL     1       2.462  -2.592   2.908  1.00  0.00           C  
HETATM   63  C58 UNL     1       1.882  -1.369   2.198  1.00  0.00           C  
HETATM   64  C59 UNL     1       1.436  -1.573   0.809  1.00  0.00           C  
HETATM   65  C60 UNL     1       2.303  -2.573   0.061  1.00  0.00           C  
HETATM   66  C61 UNL     1       3.639  -1.857  -0.118  1.00  0.00           C  
HETATM   67  C62 UNL     1       2.338  -3.906  -3.496  1.00  0.00           C  
HETATM   68  H1  UNL     1       6.600  -3.246  -4.872  1.00  0.00           H  
HETATM   69  H2  UNL     1       5.084  -3.359  -5.452  1.00  0.00           H  
HETATM   70  H3  UNL     1       5.796  -4.075  -1.891  1.00  0.00           H  
HETATM   71  H4  UNL     1       6.362  -5.491  -2.788  1.00  0.00           H  
HETATM   72  H5  UNL     1       4.791  -5.646  -2.028  1.00  0.00           H  
HETATM   73  H6  UNL     1       3.307  -5.675  -4.169  1.00  0.00           H  
HETATM   74  H7  UNL     1       3.920  -4.338  -6.393  1.00  0.00           H  
HETATM   75  H8  UNL     1       2.211  -4.712  -5.879  1.00  0.00           H  
HETATM   76  H9  UNL     1       3.457  -1.907  -5.642  1.00  0.00           H  
HETATM   77  H10 UNL     1       2.030  -2.550  -6.421  1.00  0.00           H  
HETATM   78  H11 UNL     1      -0.192  -2.360  -3.816  1.00  0.00           H  
HETATM   79  H12 UNL     1       0.188  -3.044  -5.377  1.00  0.00           H  
HETATM   80  H13 UNL     1       0.782   0.829  -6.871  1.00  0.00           H  
HETATM   81  H14 UNL     1      -0.935   0.983  -7.269  1.00  0.00           H  
HETATM   82  H15 UNL     1       0.091   3.013  -6.296  1.00  0.00           H  
HETATM   83  H16 UNL     1      -1.257   2.541  -5.267  1.00  0.00           H  
HETATM   84  H17 UNL     1       1.743   1.897  -4.816  1.00  0.00           H  
HETATM   85  H18 UNL     1       0.373   1.476  -3.688  1.00  0.00           H  
HETATM   86  H19 UNL     1      -0.095   3.758  -3.208  1.00  0.00           H  
HETATM   87  H20 UNL     1       1.097   4.349  -4.404  1.00  0.00           H  
HETATM   88  H21 UNL     1       2.885   2.954  -3.177  1.00  0.00           H  
HETATM   89  H22 UNL     1       1.648   2.478  -2.014  1.00  0.00           H  
HETATM   90  H23 UNL     1       1.444   5.031  -1.458  1.00  0.00           H  
HETATM   91  H24 UNL     1       2.855   5.271  -2.523  1.00  0.00           H  
HETATM   92  H25 UNL     1       4.122   3.509  -1.329  1.00  0.00           H  
HETATM   93  H26 UNL     1       3.784   4.959  -0.347  1.00  0.00           H  
HETATM   94  H27 UNL     1       2.281   2.304  -0.233  1.00  0.00           H  
HETATM   95  H28 UNL     1       3.531   2.900   0.880  1.00  0.00           H  
HETATM   96  H29 UNL     1       1.028   4.656   0.441  1.00  0.00           H  
HETATM   97  H30 UNL     1       2.303   4.737   1.690  1.00  0.00           H  
HETATM   98  H31 UNL     1       0.293   3.766   2.606  1.00  0.00           H  
HETATM   99  H32 UNL     1       1.546   2.513   2.604  1.00  0.00           H  
HETATM  100  H33 UNL     1       0.496   1.773   0.296  1.00  0.00           H  
HETATM  101  H34 UNL     1      -0.719   3.105   0.563  1.00  0.00           H  
HETATM  102  H35 UNL     1      -1.444   1.903   2.610  1.00  0.00           H  
HETATM  103  H36 UNL     1      -0.302   0.582   2.185  1.00  0.00           H  
HETATM  104  H37 UNL     1      -2.300   1.723   0.191  1.00  0.00           H  
HETATM  105  H38 UNL     1      -1.198   0.374  -0.055  1.00  0.00           H  
HETATM  106  H39 UNL     1      -3.503  -0.410   0.274  1.00  0.00           H  
HETATM  107  H40 UNL     1      -3.648   0.375   1.876  1.00  0.00           H  
HETATM  108  H41 UNL     1      -1.642  -1.258   2.571  1.00  0.00           H  
HETATM  109  H42 UNL     1      -3.276  -1.928   2.234  1.00  0.00           H  
HETATM  110  H43 UNL     1      -1.961  -1.998   0.930  1.00  0.00           H  
HETATM  111  H44 UNL     1       3.648  -1.569  -3.368  1.00  0.00           H  
HETATM  112  H45 UNL     1       2.329  -0.566  -3.980  1.00  0.00           H  
HETATM  113  H46 UNL     1       2.455  -0.640  -1.490  1.00  0.00           H  
HETATM  114  H47 UNL     1       0.904  -0.871  -2.277  1.00  0.00           H  
HETATM  115  H48 UNL     1      -0.142  -3.759  -1.987  1.00  0.00           H  
HETATM  116  H49 UNL     1      -0.430  -2.119  -1.399  1.00  0.00           H  
HETATM  117  H50 UNL     1      -0.090  -3.428  -0.278  1.00  0.00           H  
HETATM  118  H51 UNL     1       3.516  -3.775  -1.751  1.00  0.00           H  
HETATM  119  H52 UNL     1       2.523  -5.986  -1.782  1.00  0.00           H  
HETATM  120  H53 UNL     1       0.910  -5.378  -1.786  1.00  0.00           H  
HETATM  121  H54 UNL     1       2.635  -5.951   0.435  1.00  0.00           H  
HETATM  122  H55 UNL     1       0.972  -5.471   0.402  1.00  0.00           H  
HETATM  123  H56 UNL     1       3.593  -4.066   0.763  1.00  0.00           H  
HETATM  124  H57 UNL     1       3.947  -4.963   2.237  1.00  0.00           H  
HETATM  125  H58 UNL     1       2.545  -5.958   2.615  1.00  0.00           H  
HETATM  126  H59 UNL     1       3.237  -4.816   3.862  1.00  0.00           H  
HETATM  127  H60 UNL     1      -0.041  -3.468   2.466  1.00  0.00           H  
HETATM  128  H61 UNL     1       0.377  -5.227   2.197  1.00  0.00           H  
HETATM  129  H62 UNL     1       1.357  -5.466   4.298  1.00  0.00           H  
HETATM  130  H63 UNL     1      -0.666  -5.805   4.803  1.00  0.00           H  
HETATM  131  H64 UNL     1       1.655  -3.838   5.868  1.00  0.00           H  
HETATM  132  H65 UNL     1      -2.458  -3.188   7.262  1.00  0.00           H  
HETATM  133  H66 UNL     1      -1.439  -2.834   8.623  1.00  0.00           H  
HETATM  134  H67 UNL     1      -1.258  -0.411   8.021  1.00  0.00           H  
HETATM  135  H68 UNL     1      -2.924  -0.981   8.299  1.00  0.00           H  
HETATM  136  H69 UNL     1      -1.642  -0.350   5.609  1.00  0.00           H  
HETATM  137  H70 UNL     1      -3.224  -1.224   5.796  1.00  0.00           H  
HETATM  138  H71 UNL     1      -2.401   1.511   6.862  1.00  0.00           H  
HETATM  139  H72 UNL     1      -3.932   0.650   7.297  1.00  0.00           H  
HETATM  140  H73 UNL     1      -3.006   1.348   4.432  1.00  0.00           H  
HETATM  141  H74 UNL     1      -4.497   0.470   4.868  1.00  0.00           H  
HETATM  142  H75 UNL     1      -3.958   3.315   5.667  1.00  0.00           H  
HETATM  143  H76 UNL     1      -5.376   2.337   6.175  1.00  0.00           H  
HETATM  144  H77 UNL     1      -5.870   1.882   3.750  1.00  0.00           H  
HETATM  145  H78 UNL     1      -6.098   3.557   4.237  1.00  0.00           H  
HETATM  146  H79 UNL     1      -4.276   4.389   3.155  1.00  0.00           H  
HETATM  147  H80 UNL     1      -3.437   2.805   3.007  1.00  0.00           H  
HETATM  148  H81 UNL     1      -5.265   2.069   1.391  1.00  0.00           H  
HETATM  149  H82 UNL     1      -6.072   3.648   1.682  1.00  0.00           H  
HETATM  150  H83 UNL     1      -3.242   3.675   0.590  1.00  0.00           H  
HETATM  151  H84 UNL     1      -4.488   4.933   0.511  1.00  0.00           H  
HETATM  152  H85 UNL     1      -4.508   2.174  -0.848  1.00  0.00           H  
HETATM  153  H86 UNL     1      -4.189   3.717  -1.686  1.00  0.00           H  
HETATM  154  H87 UNL     1      -6.863   2.836  -0.353  1.00  0.00           H  
HETATM  155  H88 UNL     1      -6.552   4.360  -1.306  1.00  0.00           H  
HETATM  156  H89 UNL     1      -5.821   3.021  -3.271  1.00  0.00           H  
HETATM  157  H90 UNL     1      -6.146   1.540  -2.329  1.00  0.00           H  
HETATM  158  H91 UNL     1      -8.473   2.065  -2.079  1.00  0.00           H  
HETATM  159  H92 UNL     1      -8.248   3.649  -3.001  1.00  0.00           H  
HETATM  160  H93 UNL     1      -8.447   0.761  -3.989  1.00  0.00           H  
HETATM  161  H94 UNL     1      -8.828   2.287  -4.821  1.00  0.00           H  
HETATM  162  H95 UNL     1      -7.103   1.700  -4.716  1.00  0.00           H  
HETATM  163  H96 UNL     1       3.606  -1.637   5.777  1.00  0.00           H  
HETATM  164  H97 UNL     1       3.451  -3.405   5.801  1.00  0.00           H  
HETATM  165  H98 UNL     1       4.300  -2.509   4.424  1.00  0.00           H  
HETATM  166  H99 UNL     1       2.151  -0.249   4.188  1.00  0.00           H  
HETATM  167  HA0 UNL     1       1.827  -0.889   5.794  1.00  0.00           H  
HETATM  168  HA1 UNL     1       0.504  -0.979   4.682  1.00  0.00           H  
HETATM  169  HA2 UNL     1       3.549  -2.491   2.795  1.00  0.00           H  
HETATM  170  HA3 UNL     1       2.617  -0.535   2.235  1.00  0.00           H  
HETATM  171  HA4 UNL     1       0.996  -1.003   2.763  1.00  0.00           H  
HETATM  172  HA5 UNL     1       1.576  -0.583   0.265  1.00  0.00           H  
HETATM  173  HA6 UNL     1       0.361  -1.764   0.742  1.00  0.00           H  
HETATM  174  HA7 UNL     1       4.416  -2.347   0.558  1.00  0.00           H  
HETATM  175  HA8 UNL     1       4.077  -1.941  -1.103  1.00  0.00           H  
HETATM  176  HA9 UNL     1       3.610  -0.789   0.154  1.00  0.00           H  
HETATM  177  HB0 UNL     1       1.452  -4.607  -3.708  1.00  0.00           H  
CONECT    1    2    2   68   69
CONECT    2    3    4
CONECT    3   70   71   72
CONECT    4    5   67   73
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8   27   67
CONECT    8    9   78   79
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   80   81
CONECT   13   14   82   83
CONECT   14   15   84   85
CONECT   15   16   86   87
CONECT   16   17   88   89
CONECT   17   18   90   91
CONECT   18   19   92   93
CONECT   19   20   94   95
CONECT   20   21   96   97
CONECT   21   22   98   99
CONECT   22   23  100  101
CONECT   23   24  102  103
CONECT   24   25  104  105
CONECT   25   26  106  107
CONECT   26  108  109  110
CONECT   27   28  111  112
CONECT   28   29  113  114
CONECT   29   30   31   65
CONECT   30  115  116  117
CONECT   31   32   67  118
CONECT   32   33  119  120
CONECT   33   34  121  122
CONECT   34   35   65  123
CONECT   35   36   37   62
CONECT   36  124  125  126
CONECT   37   38  127  128
CONECT   38   39   40  129
CONECT   39  130
CONECT   40   41   59  131
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  132  133
CONECT   45   46  134  135
CONECT   46   47  136  137
CONECT   47   48  138  139
CONECT   48   49  140  141
CONECT   49   50  142  143
CONECT   50   51  144  145
CONECT   51   52  146  147
CONECT   52   53  148  149
CONECT   53   54  150  151
CONECT   54   55  152  153
CONECT   55   56  154  155
CONECT   56   57  156  157
CONECT   57   58  158  159
CONECT   58  160  161  162
CONECT   59   60   61   62
CONECT   60  163  164  165
CONECT   61  166  167  168
CONECT   62   63  169
CONECT   63   64  170  171
CONECT   64   65  172  173
CONECT   65   66
CONECT   66  174  175  176
CONECT   67  177
END
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SMILES for HMDB0041184 (3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol)

CCCCCCCCCCCCCCCC(=O)OCC12CCC(C1C1CCC3C4(C)CC(O)C(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)=C
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INCHI for HMDB0041184 (3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol)

InChI=1S/C62H110O5/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-54(64)66-47-62-43-40-49(48(3)4)56(62)50-38-39-53-59(7)46-51(63)57(58(5,6)52(59)41-42-61(53,9)60(50,8)44-45-62)67-55(65)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h49-53,56-57,63H,3,10-47H2,1-2,4-9H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[17-(Hexadecanoyloxy)-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl]methyl hexadecanoic acidGenerator
Chemical FormulaC62H110O5
Average Molecular Weight935.5338
Monoisotopic Molecular Weight934.83532663
IUPAC Name[17-(hexadecanoyloxy)-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl]methyl hexadecanoate
Traditional Name[17-(hexadecanoyloxy)-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl]methyl hexadecanoate
CAS Registry Number169134-55-8
SMILES
CCCCCCCCCCCCCCCC(=O)OCC12CCC(C1C1CCC3C4(C)CC(O)C(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)=C
InChI Identifier
InChI=1S/C62H110O5/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-54(64)66-47-62-43-40-49(48(3)4)56(62)50-38-39-53-59(7)46-51(63)57(58(5,6)52(59)41-42-61(53,9)60(50,8)44-45-62)67-55(65)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h49-53,56-57,63H,3,10-47H2,1-2,4-9H3
InChI KeyRHHIAWXSQKGCMB-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
  • Steroid ester
  • Steroid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.7e-05 g/LALOGPS
logP10.45ALOGPS
logP18.93ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.14ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity281.23 m³·mol⁻¹ChemAxon
Polarizability123.74 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-347.49130932474
DeepCCS[M+Na]+322.05230932474
AllCCS[M+H]+323.332859911
AllCCS[M+H-H2O]+324.032859911
AllCCS[M+NH4]+322.632859911
AllCCS[M+Na]+322.432859911
AllCCS[M-H]-249.832859911
AllCCS[M+Na-2H]-256.532859911
AllCCS[M+HCOO]-263.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 10V, Positive-QTOFsplash10-002r-0030209016-30f260b73a53a652ebb72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 20V, Positive-QTOFsplash10-01tm-0160509131-1f4a91cb9cb42d1f65ab2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 40V, Positive-QTOFsplash10-03dj-0322903250-12452b7ad53ddd3cfe602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 10V, Negative-QTOFsplash10-001r-0070005009-1df8973181afb815a5602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 20V, Negative-QTOFsplash10-052r-0090105001-598e2e3cb3be855740db2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 40V, Negative-QTOFsplash10-0570-1090502000-7883d15612a9d4822a8d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 10V, Positive-QTOFsplash10-000i-4000106019-05d0218187c1d5eaa5662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 20V, Positive-QTOFsplash10-067u-6011192015-98f9b95c8918b817c6942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 40V, Positive-QTOFsplash10-0536-9310010000-c9ff7b52c36ea7a679892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 10V, Negative-QTOFsplash10-001i-0000003009-e31a914d5953b74214d42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 20V, Negative-QTOFsplash10-053s-0020209006-13ab48cad1363237c67f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol 40V, Negative-QTOFsplash10-0c09-2290506041-a59ae49f488b557ef86b2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB021080
KNApSAcK IDNot Available
Chemspider ID74886491
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound194638
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.