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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:13:21 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035267

Secondary Accession Numbers

HMDB35267

Metabolite Identification

Common Name

Methyl 3b-hydroxy-13(18)-oleanen-28-oate

Description

Methyl 3b-hydroxy-13(18)-oleanen-28-oate 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 Methyl 3b-hydroxy-13(18)-oleanen-28-oate.

Structure

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


  Mrv0541 05061308202D          

 37 41  0  0  0  0            999 V2000
    2.3745    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0035267
     RDKit          3D
Methyl 3b-hydroxy-13(18)-oleanen-28-oate
 89 93  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308202D          

 37 41  0  0  0  0            999 V2000
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    4.5179    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    4.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758   -2.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -2.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21  1  1  0  0  0  0
 22 10  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 12  1  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
 32  8  1  0  0  0  0
 32 15  1  0  0  0  0
 32 25  1  0  0  0  0
 32 31  1  0  0  0  0
 33 18  1  0  0  0  0
 33 19  1  0  0  0  0
 33 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34 21  2  0  0  0  0
 35 27  2  0  0  0  0
 36  9  1  0  0  0  0
 36 27  1  0  0  0  0
 37 21  1  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035267

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h24-26H,10-20H2,1-9H3

> <INCHI_KEY>
VNBZCSKDIGCTNO-UHFFFAOYSA-N

> <FORMULA>
C33H52O4

> <MOLECULAR_WEIGHT>
512.7636

> <EXACT_MASS>
512.386560152

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
61.663634915152905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
7.1381950750000005

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7705281123474

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
147.27849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035267
     RDKit          3D
Methyl 3b-hydroxy-13(18)-oleanen-28-oate
 89 93  0  0  0  0  0  0  0  0999 V2000
   -4.0020    3.9760    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    2.7097    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.7179   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106    2.0242    0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822    0.3651   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -0.4604   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513   -0.8403    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672   -1.3355    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -2.6045    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225   -1.6243    2.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -0.2333    1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -0.1908    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -0.6174    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -1.1526    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -0.0823    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -0.2065    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.4009    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    1.8448    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -0.3771    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -0.7214    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.3191    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -0.0694    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303    0.7920    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    0.3029    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    1.8962    1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    0.2273   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -1.0738   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    1.3282   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    0.3676   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -0.7129   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.3201   -2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    0.1313   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    1.5757   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -0.6774   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -2.1742   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -0.3369   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    0.5844   -1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    4.7149   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    4.2701    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    3.8351    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815   -1.3580   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    0.1681   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307   -1.6180    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    0.0617    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152   -2.3795    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -3.3665    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -2.8569    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6230   -2.0748    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936   -0.6679    3.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612   -2.3158    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -0.4063    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165    0.6889    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -1.2566    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -2.0929    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -0.2729    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    0.8797    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -1.3146    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    2.1166    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    2.5564    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    2.0052    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    0.1776    2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -1.3519    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.7423    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -1.7490    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.2994    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450   -0.7137    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    0.9868    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8829    0.2606   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394   -1.1682   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -1.9600   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -1.0593   -2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    1.4103   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    2.2439   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.9868   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    1.3238   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.6584   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -0.7184   -2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -1.1586   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    0.5088   -2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    1.6991   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    2.2722   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    1.9495   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.4288   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -2.8124   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -2.5081   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    0.0172   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -1.2793   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.6617   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    0.4429   -2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 12  5  1  0
 34 13  1  0
 37  5  1  0
 32 16  1  0
 29 17  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
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 20 63  1  0
 20 64  1  0
 21 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 27 69  1  0
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 27 71  1  0
 28 72  1  0
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 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
M  END

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       4.432   7.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.618  -0.188   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.628   1.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.906   1.713   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.916   3.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.433   3.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.774   1.521   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.353  -0.618   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.101  -5.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.101   2.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.767   3.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.766   0.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.766   5.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.100   4.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.100   0.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.102  -1.460   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.767  -1.460   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.768  -2.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.101  -2.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.768   0.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.099   7.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.101   0.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.434   0.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.766   2.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.433   2.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.432   4.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.434  -3.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.102   0.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.432   3.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.100   3.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.767   0.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.433   0.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.434  -1.460   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.765   7.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.768  -3.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.101  -3.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.099   5.470   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   28                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   36                                                            
CONECT   10   11   22                                                       
CONECT   11   10   25                                                       
CONECT   12   15   24                                                       
CONECT   13   14   26                                                       
CONECT   14   13   30                                                       
CONECT   15   12   32                                                       
CONECT   16   18   28                                                       
CONECT   17   19   31                                                       
CONECT   18   16   33                                                       
CONECT   19   17   33                                                       
CONECT   20   23   28                                                       
CONECT   21    1   34   37                                                  
CONECT   22   10   23   31                                                  
CONECT   23   20   22   33                                                  
CONECT   24   12   29   30                                                  
CONECT   25   11   30   32                                                  
CONECT   26   13   29   37                                                  
CONECT   27   33   35   36                                                  
CONECT   28    2    3   16   20                                             
CONECT   29    4    5   24   26                                             
CONECT   30    6   14   24   25                                             
CONECT   31    7   17   22   32                                             
CONECT   32    8   15   25   31                                             
CONECT   33   18   19   23   27                                             
CONECT   34   21                                                            
CONECT   35   27                                                            
CONECT   36    9   27                                                       
CONECT   37   21   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0035267
HETATM    1  C1  UNL     1      -4.002   3.976   0.705  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.587   2.710   0.211  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.508   1.718  -0.103  1.00  0.00           C  
HETATM    4  O2  UNL     1      -5.711   2.024   0.081  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.082   0.365  -0.632  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.331  -0.460  -0.756  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.951  -0.840   0.543  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.967  -1.336   1.553  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.276  -2.604   1.059  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.623  -1.624   2.877  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.922  -0.233   1.786  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.200  -0.191   0.455  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.998  -0.617   0.237  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.181  -1.153   1.387  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.072  -0.082   1.511  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.716  -0.207   0.226  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.115   0.401   0.379  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.018   1.845   0.859  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.727  -0.377   1.528  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.160  -0.721   1.399  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.878   0.319   0.616  1.00  0.00           C  
HETATM   22  O3  UNL     1       6.252  -0.069   0.547  1.00  0.00           O  
HETATM   23  C20 UNL     1       7.230   0.792   1.036  1.00  0.00           C  
HETATM   24  C21 UNL     1       8.645   0.303   0.923  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.932   1.896   1.534  1.00  0.00           O  
HETATM   26  C22 UNL     1       4.348   0.227  -0.801  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.865  -1.074  -1.383  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.093   1.328  -1.575  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.867   0.368  -0.880  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.252  -0.713  -1.779  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.868  -0.320  -2.181  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.011   0.131  -1.012  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.329   1.576  -1.201  1.00  0.00           C  
HETATM   34  C30 UNL     1      -1.273  -0.677  -1.083  1.00  0.00           C  
HETATM   35  C31 UNL     1      -0.951  -2.174  -1.276  1.00  0.00           C  
HETATM   36  C32 UNL     1      -2.204  -0.337  -2.168  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.335   0.584  -1.872  1.00  0.00           C  
HETATM   38  H1  UNL     1      -3.954   4.715  -0.095  1.00  0.00           H  
HETATM   39  H2  UNL     1      -3.393   4.270   1.605  1.00  0.00           H  
HETATM   40  H3  UNL     1      -5.040   3.835   1.114  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.182  -1.358  -1.394  1.00  0.00           H  
HETATM   42  H5  UNL     1      -6.080   0.168  -1.315  1.00  0.00           H  
HETATM   43  H6  UNL     1      -6.731  -1.618   0.327  1.00  0.00           H  
HETATM   44  H7  UNL     1      -6.449   0.062   0.988  1.00  0.00           H  
HETATM   45  H8  UNL     1      -3.815  -2.379   0.082  1.00  0.00           H  
HETATM   46  H9  UNL     1      -5.074  -3.367   0.972  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.494  -2.857   1.773  1.00  0.00           H  
HETATM   48  H11 UNL     1      -6.623  -2.075   2.688  1.00  0.00           H  
HETATM   49  H12 UNL     1      -5.694  -0.668   3.424  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.961  -2.316   3.429  1.00  0.00           H  
HETATM   51  H14 UNL     1      -3.333  -0.406   2.647  1.00  0.00           H  
HETATM   52  H15 UNL     1      -4.517   0.689   1.935  1.00  0.00           H  
HETATM   53  H16 UNL     1      -1.670  -1.257   2.319  1.00  0.00           H  
HETATM   54  H17 UNL     1      -0.666  -2.093   1.055  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.578  -0.273   2.363  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.615   0.880   1.583  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.960  -1.315   0.188  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.980   2.117   1.157  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.487   2.556   0.150  1.00  0.00           H  
HETATM   60  H23 UNL     1       2.604   2.005   1.815  1.00  0.00           H  
HETATM   61  H24 UNL     1       2.592   0.178   2.505  1.00  0.00           H  
HETATM   62  H25 UNL     1       2.188  -1.352   1.726  1.00  0.00           H  
HETATM   63  H26 UNL     1       4.637  -0.742   2.424  1.00  0.00           H  
HETATM   64  H27 UNL     1       4.329  -1.749   1.008  1.00  0.00           H  
HETATM   65  H28 UNL     1       4.769   1.299   1.070  1.00  0.00           H  
HETATM   66  H29 UNL     1       8.645  -0.714   1.374  1.00  0.00           H  
HETATM   67  H30 UNL     1       9.277   0.987   1.497  1.00  0.00           H  
HETATM   68  H31 UNL     1       8.883   0.261  -0.160  1.00  0.00           H  
HETATM   69  H32 UNL     1       5.939  -1.168  -1.069  1.00  0.00           H  
HETATM   70  H33 UNL     1       4.355  -1.960  -1.019  1.00  0.00           H  
HETATM   71  H34 UNL     1       4.883  -1.059  -2.488  1.00  0.00           H  
HETATM   72  H35 UNL     1       4.708   1.410  -2.590  1.00  0.00           H  
HETATM   73  H36 UNL     1       5.074   2.244  -0.979  1.00  0.00           H  
HETATM   74  H37 UNL     1       6.168   0.987  -1.616  1.00  0.00           H  
HETATM   75  H38 UNL     1       2.684   1.324  -1.453  1.00  0.00           H  
HETATM   76  H39 UNL     1       2.353  -1.658  -1.261  1.00  0.00           H  
HETATM   77  H40 UNL     1       2.883  -0.718  -2.699  1.00  0.00           H  
HETATM   78  H41 UNL     1       0.414  -1.159  -2.747  1.00  0.00           H  
HETATM   79  H42 UNL     1       0.969   0.509  -2.926  1.00  0.00           H  
HETATM   80  H43 UNL     1      -0.708   1.699  -2.261  1.00  0.00           H  
HETATM   81  H44 UNL     1       0.526   2.272  -1.180  1.00  0.00           H  
HETATM   82  H45 UNL     1      -1.045   1.949  -0.454  1.00  0.00           H  
HETATM   83  H46 UNL     1       0.086  -2.429  -1.191  1.00  0.00           H  
HETATM   84  H47 UNL     1      -1.559  -2.812  -0.607  1.00  0.00           H  
HETATM   85  H48 UNL     1      -1.256  -2.508  -2.317  1.00  0.00           H  
HETATM   86  H49 UNL     1      -1.706   0.017  -3.110  1.00  0.00           H  
HETATM   87  H50 UNL     1      -2.718  -1.279  -2.555  1.00  0.00           H  
HETATM   88  H51 UNL     1      -3.072   1.662  -1.987  1.00  0.00           H  
HETATM   89  H52 UNL     1      -4.087   0.443  -2.719  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   12   37
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   11
CONECT    9   45   46   47
CONECT   10   48   49   50
CONECT   11   12   51   52
CONECT   12   13   13
CONECT   13   14   34
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   32   57
CONECT   17   18   19   29
CONECT   18   58   59   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   26   65
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   66   67   68
CONECT   26   27   28   29
CONECT   27   69   70   71
CONECT   28   72   73   74
CONECT   29   30   75
CONECT   30   31   76   77
CONECT   31   32   78   79
CONECT   32   33   34
CONECT   33   80   81   82
CONECT   34   35   36
CONECT   35   83   84   85
CONECT   36   37   86   87
CONECT   37   88   89
END

HMDB0035267
     RDKit          3D
Methyl 3b-hydroxy-13(18)-oleanen-28-oate
 89 93  0  0  0  0  0  0  0  0999 V2000
   -4.0020    3.9760    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    2.7097    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.7179   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106    2.0242    0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822    0.3651   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -0.4604   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513   -0.8403    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672   -1.3355    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -2.6045    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225   -1.6243    2.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -0.2333    1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -0.1908    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -0.6174    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -1.1526    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -0.0823    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -0.2065    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.4009    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    1.8448    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -0.3771    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -0.7214    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.3191    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -0.0694    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303    0.7920    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    0.3029    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    1.8962    1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    0.2273   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -1.0738   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    1.3282   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    0.3676   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -0.7129   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.3201   -2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    0.1313   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    1.5757   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -0.6774   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -2.1742   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -0.3369   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    0.5844   -1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    4.7149   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    4.2701    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    3.8351    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815   -1.3580   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    0.1681   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307   -1.6180    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    0.0617    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152   -2.3795    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -3.3665    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -2.8569    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6230   -2.0748    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936   -0.6679    3.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612   -2.3158    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -0.4063    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165    0.6889    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -1.2566    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -2.0929    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -0.2729    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    0.8797    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -1.3146    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    2.1166    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    2.5564    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    2.0052    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    0.1776    2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -1.3519    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.7423    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -1.7490    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.2994    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450   -0.7137    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    0.9868    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8829    0.2606   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394   -1.1682   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -1.9600   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -1.0593   -2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    1.4103   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    2.2439   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.9868   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    1.3238   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.6584   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -0.7184   -2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -1.1586   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    0.5088   -2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    1.6991   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    2.2722   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    1.9495   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.4288   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -2.8124   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -2.5081   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    0.0172   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -1.2793   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.6617   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    0.4429   -2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 3b-hydroxy-13(18)-oleanen-28-Oic acid	Generator
Methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylic acid	HMDB

Chemical Formula

C₃₃H₅₂O₄

Average Molecular Weight

512.7636

Monoisotopic Molecular Weight

512.386560152

IUPAC Name

methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate

Traditional Name

methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2

InChI Identifier

InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h24-26H,10-20H2,1-9H3

InChI Key

VNBZCSKDIGCTNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035267)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035267)

Source

Endogenous

Endogenous (HMDB: HMDB0035267)

Plant

Plant (HMDB: HMDB0035267)

Animal

Animal (HMDB: HMDB0035267)

Exogenous

Food

Food (HMDB: HMDB0035267)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035267)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035267)

Cellular process

Cell signaling (HMDB: HMDB0035267)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035267)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035267)

Nutrient

Nutrient (HMDB: HMDB0035267)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035267)

Emulsifier (HMDB: HMDB0035267)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	237 - 239 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00026 g/L	ALOGPS
logP	6.65	ALOGPS
logP	7.14	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	147.28 m³·mol⁻¹	ChemAxon
Polarizability	61.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.899	31661259
DarkChem	[M-H]-	215.33	31661259
DeepCCS	[M-2H]-	256.759	30932474
DeepCCS	[M+Na]+	232.215	30932474
AllCCS	[M+H]+	232.8	32859911
AllCCS	[M+H-H2O]+	231.5	32859911
AllCCS	[M+NH4]+	234.0	32859911
AllCCS	[M+Na]+	234.4	32859911
AllCCS	[M-H]-	222.2	32859911
AllCCS	[M+Na-2H]-	224.9	32859911
AllCCS	[M+HCOO]-	228.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 3b-hydroxy-13(18)-oleanen-28-oate	COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2	3928.2	Standard polar	33892256
Methyl 3b-hydroxy-13(18)-oleanen-28-oate	COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2	3656.9	Standard non polar	33892256
Methyl 3b-hydroxy-13(18)-oleanen-28-oate	COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2	3707.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uea-1023900000-13e98b55457002f4df4a	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 10V, Positive-QTOF	splash10-03k9-0000950000-d8ca87b229ecba3480c9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 20V, Positive-QTOF	splash10-0udi-0002900000-d8892f6b9a2542361933	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 40V, Positive-QTOF	splash10-0pc3-1027900000-00141b102f4020df5414	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 10V, Negative-QTOF	splash10-03di-1000890000-7211dcf08c32938dfd9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 20V, Negative-QTOF	splash10-07vi-2000920000-f8ce0eef864b46d7c2b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 40V, Negative-QTOF	splash10-0pbi-4000900000-ec194eca2ba0921dab07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 10V, Negative-QTOF	splash10-0bt9-9000080000-d29e0de5f0a0f352fc35	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 20V, Negative-QTOF	splash10-0a4i-9000010000-0623f43303b8d8e18342	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 40V, Negative-QTOF	splash10-0a4i-1000290000-a5582572b616a82b2708	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 10V, Positive-QTOF	splash10-0ikc-0009870000-5cfa9aa59a584c55a796	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 20V, Positive-QTOF	splash10-0hft-0529210000-522a340417b199385782	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b-hydroxy-13(18)-oleanen-28-oate 40V, Positive-QTOF	splash10-0uka-0955200000-4139652eb1b3b7557693	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013928

KNApSAcK ID

Not Available

Chemspider ID

35013892

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751694

PDB ID

Not Available

ChEBI ID

172725

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Methyl 3b-hydroxy-13(18)-oleanen-28-oate (HMDB0035267)

MOL for HMDB0035267 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

3D MOL for HMDB0035267 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

3D SDF for HMDB0035267 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

3D-SDF for HMDB0035267 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

PDB for HMDB0035267 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

3D PDB for HMDB0035267 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

SMILES for HMDB0035267 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

INCHI for HMDB0035267 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

Structure for HMDB0035267 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

3D Structure for HMDB0035267 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra