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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:47 UTC

Update Date

2022-03-07 02:53:04 UTC

HMDB ID

HMDB0031675

Secondary Accession Numbers

HMDB31675

Metabolite Identification

Common Name

3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid

Description

3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid, also known as 3β-acetoxy-11α-methoxy-12-ursen-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 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid.

Structure

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

  Mrv0541 02241211202D          

 39 43  0  0  0  0            999 V2000
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   -0.3559   -2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3573   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END

HMDB0031675
     RDKit          3D
3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid
 93 97  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02241211202D          

 39 43  0  0  0  0            999 V2000
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   -1.7852   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -2.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -2.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    2.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -0.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -0.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031675

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=C2C3C(C)C(C)CCC3(CCC2(C)C2(C)CCC3C(C)(C)C(CCC3(C)C12)OC(C)=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O5/c1-20-11-16-34(29(36)38-10)18-17-32(7)23(27(34)21(20)2)19-24(37-9)28-31(6)14-13-26(39-22(3)35)30(4,5)25(31)12-15-33(28,32)8/h19-21,24-28H,11-18H2,1-10H3

> <INCHI_KEY>
URPWCDDDSKJTOF-UHFFFAOYSA-N

> <FORMULA>
C34H54O5

> <MOLECULAR_WEIGHT>
542.7896

> <EXACT_MASS>
542.397124838

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
64.26198804573892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
6.6590940426666645

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1512537735471255

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
153.80829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031675
     RDKit          3D
3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid
 93 97  0  0  0  0  0  0  0  0999 V2000
   -6.3185   -2.9337   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565   -1.7250   -0.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -1.1177   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -1.6610    0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    0.1680   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892    1.1421   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    2.2135    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422    1.6996    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824    0.8337    2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.9723    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.9568    2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    0.6807    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.1368    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -0.5359    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -1.3385    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.6784    1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -3.3237    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -1.0998   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -0.6820   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.5860    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -1.7237   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -1.3584   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.0088   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220    0.4609   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892    0.7111   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    1.1768    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    0.5234   -1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    1.0564   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.9971    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    1.9625   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.5510   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    1.6260   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    1.1579   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -0.3116   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.8919   -2.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -0.5215   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.9425   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606    0.3302   -2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    0.0074   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928   -3.3951    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017   -2.7253    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114   -3.6656   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2616    0.6452   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441    1.6279   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171    3.0241    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1528    2.6428    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527    2.6155    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -0.0205    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639    0.4950    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    1.3648    3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    0.1011    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.7377    3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    2.0227    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    3.0090    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    1.6923   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.2839    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -1.1408    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -3.3636    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -2.8955    3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -4.3798    2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -2.1349   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -0.2537    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.6002    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.1556    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -1.6746   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -2.7239   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373   -2.1124   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -1.6410    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -0.0761   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    0.3567    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405    1.7482   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1610    1.8654    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    3.0447    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716    1.6867    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    2.0754    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    1.5323   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982    1.9883   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    2.9847   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    0.2728   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    1.9890    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    2.5087   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    1.5368   -2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    1.6812   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.7855   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.1186   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -1.2900   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -2.6138   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -2.0767   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -2.4651   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.1372   -3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    1.4187   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -0.9598   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    0.7679   -2.5771 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
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  8 10  1  0
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 39 93  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.998  -3.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.664  -3.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.690  -3.181   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667  -1.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.436  -2.976   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.998   1.437   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.998   3.745   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.332   2.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.332   1.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.998   0.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.667   1.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.664   0.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.664  -0.813   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.998  -1.642   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.998  -0.103   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.332  -0.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.664  -1.642   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.664  -3.181   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.998  -3.950   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.322  -5.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.332  -3.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.560  -5.284   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.398  -2.360   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.998  -0.872   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.332  -1.642   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.666  -0.872   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.666   0.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.000   1.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.000   2.976   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.666   3.745   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.666   5.284   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.000  -1.642   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.000  -0.103   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.334   0.667   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.665  -0.103   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.330   0.664   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.332  -3.181   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.665  -3.950   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.332  -1.642   0.000  0.00  0.00           O+0
CONECT    1    2   14   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13   24                                             
CONECT    5    4                                                            
CONECT    6   12   36                                                       
CONECT    7    8                                                            
CONECT    8    7    9   30                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13    4   12   14                                                  
CONECT   14    1   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   37                                                       
CONECT   20   21                                                            
CONECT   21    1   18   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    4   10   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27    9   26   28   33                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30    8   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   27   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36    6                                                            
CONECT   37   19   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0031675
HETATM    1  C1  UNL     1      -6.319  -2.934  -0.219  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.757  -1.725  -0.697  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.703  -1.118  -0.029  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.266  -1.661   0.996  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.109   0.168  -0.542  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.289   1.142  -0.513  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.135   2.213   0.503  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.642   1.700   1.835  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.682   0.834   2.515  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.329   0.972   1.734  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.258   1.957   2.217  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.024   0.681   0.301  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.782  -0.137   0.146  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.033  -0.536   1.124  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.183  -1.338   0.896  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.251  -2.678   1.000  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.167  -3.324   2.125  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.915  -1.100  -0.361  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.323  -0.682  -0.144  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.747  -0.586   1.281  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.311  -1.724  -0.721  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.733  -1.358  -0.389  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.131   0.009  -0.832  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.222   0.461  -0.042  1.00  0.00           O  
HETATM   25  C21 UNL     1       7.489   0.711  -0.530  1.00  0.00           C  
HETATM   26  C22 UNL     1       8.541   1.177   0.386  1.00  0.00           C  
HETATM   27  O5  UNL     1       7.677   0.523  -1.754  1.00  0.00           O  
HETATM   28  C23 UNL     1       4.072   1.056  -0.765  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.256   1.997   0.411  1.00  0.00           C  
HETATM   30  C25 UNL     1       4.315   1.963  -2.003  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.682   0.551  -0.948  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.642   1.626  -0.770  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.365   1.158  -1.375  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.154  -0.312  -1.423  1.00  0.00           C  
HETATM   35  C30 UNL     1       0.411  -0.892  -2.819  1.00  0.00           C  
HETATM   36  C31 UNL     1      -1.351  -0.522  -1.211  1.00  0.00           C  
HETATM   37  C32 UNL     1      -1.686  -1.943  -1.491  1.00  0.00           C  
HETATM   38  C33 UNL     1      -2.161   0.330  -2.151  1.00  0.00           C  
HETATM   39  C34 UNL     1      -3.619   0.007  -1.956  1.00  0.00           C  
HETATM   40  H1  UNL     1      -5.593  -3.395   0.503  1.00  0.00           H  
HETATM   41  H2  UNL     1      -7.302  -2.725   0.258  1.00  0.00           H  
HETATM   42  H3  UNL     1      -6.411  -3.666  -1.052  1.00  0.00           H  
HETATM   43  H4  UNL     1      -6.262   0.645  -0.366  1.00  0.00           H  
HETATM   44  H5  UNL     1      -5.344   1.628  -1.510  1.00  0.00           H  
HETATM   45  H6  UNL     1      -4.517   3.024   0.102  1.00  0.00           H  
HETATM   46  H7  UNL     1      -6.153   2.643   0.698  1.00  0.00           H  
HETATM   47  H8  UNL     1      -4.553   2.615   2.491  1.00  0.00           H  
HETATM   48  H9  UNL     1      -5.167  -0.020   3.012  1.00  0.00           H  
HETATM   49  H10 UNL     1      -6.464   0.495   1.794  1.00  0.00           H  
HETATM   50  H11 UNL     1      -6.230   1.365   3.320  1.00  0.00           H  
HETATM   51  H12 UNL     1      -3.276   0.101   2.409  1.00  0.00           H  
HETATM   52  H13 UNL     1      -1.942   1.738   3.258  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.410   2.023   1.504  1.00  0.00           H  
HETATM   54  H15 UNL     1      -2.665   3.009   2.262  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.747   1.692  -0.133  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.303  -0.284   2.140  1.00  0.00           H  
HETATM   57  H18 UNL     1       0.813  -1.141   1.823  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.252  -3.364   2.170  1.00  0.00           H  
HETATM   59  H20 UNL     1      -0.278  -2.896   3.068  1.00  0.00           H  
HETATM   60  H21 UNL     1      -0.197  -4.380   2.119  1.00  0.00           H  
HETATM   61  H22 UNL     1       0.999  -2.135  -0.856  1.00  0.00           H  
HETATM   62  H23 UNL     1       3.814  -0.254   1.370  1.00  0.00           H  
HETATM   63  H24 UNL     1       2.759  -1.600   1.718  1.00  0.00           H  
HETATM   64  H25 UNL     1       2.243   0.156   1.917  1.00  0.00           H  
HETATM   65  H26 UNL     1       3.288  -1.675  -1.851  1.00  0.00           H  
HETATM   66  H27 UNL     1       3.101  -2.724  -0.346  1.00  0.00           H  
HETATM   67  H28 UNL     1       5.337  -2.112  -0.997  1.00  0.00           H  
HETATM   68  H29 UNL     1       5.054  -1.641   0.638  1.00  0.00           H  
HETATM   69  H30 UNL     1       5.560  -0.076  -1.866  1.00  0.00           H  
HETATM   70  H31 UNL     1       9.065   0.357   0.912  1.00  0.00           H  
HETATM   71  H32 UNL     1       9.340   1.748  -0.150  1.00  0.00           H  
HETATM   72  H33 UNL     1       8.161   1.865   1.174  1.00  0.00           H  
HETATM   73  H34 UNL     1       4.487   3.045   0.117  1.00  0.00           H  
HETATM   74  H35 UNL     1       5.172   1.687   1.001  1.00  0.00           H  
HETATM   75  H36 UNL     1       3.372   2.075   1.069  1.00  0.00           H  
HETATM   76  H37 UNL     1       3.809   1.532  -2.875  1.00  0.00           H  
HETATM   77  H38 UNL     1       5.398   1.988  -2.235  1.00  0.00           H  
HETATM   78  H39 UNL     1       3.936   2.985  -1.800  1.00  0.00           H  
HETATM   79  H40 UNL     1       2.609   0.273  -2.020  1.00  0.00           H  
HETATM   80  H41 UNL     1       1.534   1.989   0.272  1.00  0.00           H  
HETATM   81  H42 UNL     1       2.003   2.509  -1.355  1.00  0.00           H  
HETATM   82  H43 UNL     1       0.283   1.537  -2.437  1.00  0.00           H  
HETATM   83  H44 UNL     1      -0.445   1.681  -0.782  1.00  0.00           H  
HETATM   84  H45 UNL     1       1.083  -1.785  -2.762  1.00  0.00           H  
HETATM   85  H46 UNL     1       0.784  -0.119  -3.519  1.00  0.00           H  
HETATM   86  H47 UNL     1      -0.503  -1.290  -3.307  1.00  0.00           H  
HETATM   87  H48 UNL     1      -0.791  -2.614  -1.652  1.00  0.00           H  
HETATM   88  H49 UNL     1      -2.261  -2.077  -2.442  1.00  0.00           H  
HETATM   89  H50 UNL     1      -2.286  -2.465  -0.727  1.00  0.00           H  
HETATM   90  H51 UNL     1      -1.953   0.137  -3.223  1.00  0.00           H  
HETATM   91  H52 UNL     1      -2.033   1.419  -2.015  1.00  0.00           H  
HETATM   92  H53 UNL     1      -3.939  -0.960  -2.366  1.00  0.00           H  
HETATM   93  H54 UNL     1      -4.172   0.768  -2.577  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   12   39
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   10   47
CONECT    9   48   49   50
CONECT   10   11   12   51
CONECT   11   52   53   54
CONECT   12   13   55
CONECT   13   14   14   36
CONECT   14   15   56
CONECT   15   16   18   57
CONECT   16   17
CONECT   17   58   59   60
CONECT   18   19   34   61
CONECT   19   20   21   31
CONECT   20   62   63   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   28   69
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   70   71   72
CONECT   28   29   30   31
CONECT   29   73   74   75
CONECT   30   76   77   78
CONECT   31   32   79
CONECT   32   33   80   81
CONECT   33   34   82   83
CONECT   34   35   36
CONECT   35   84   85   86
CONECT   36   37   38
CONECT   37   87   88   89
CONECT   38   39   90   91
CONECT   39   92   93
END

HMDB0031675
     RDKit          3D
3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid
 93 97  0  0  0  0  0  0  0  0999 V2000
   -6.3185   -2.9337   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565   -1.7250   -0.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -1.1177   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -1.6610    0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    0.1680   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892    1.1421   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    2.2135    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422    1.6996    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824    0.8337    2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.9723    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.9568    2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    0.6807    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.1368    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -0.5359    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -1.3385    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.6784    1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -3.3237    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -1.0998   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -0.6820   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.5860    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -1.7237   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -1.3584   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.0088   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220    0.4609   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892    0.7111   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    1.1768    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    0.5234   -1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    1.0564   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.9971    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    1.9625   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.5510   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    1.6260   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    1.1579   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -0.3116   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.8919   -2.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -0.5215   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.9425   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606    0.3302   -2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    0.0074   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928   -3.3951    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017   -2.7253    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114   -3.6656   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2616    0.6452   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441    1.6279   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171    3.0241    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1528    2.6428    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527    2.6155    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -0.0205    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639    0.4950    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    1.3648    3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    0.1011    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.7377    3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2826    1.5368   -2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    1.6812   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.7855   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.1186   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -1.2900   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -2.6138   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -2.0767   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -2.4651   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0333    1.4187   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -0.9598   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    0.7679   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-Acetoxy-11a-methoxy-12-ursen-28-Oate	Generator
3b-Acetoxy-11a-methoxy-12-ursen-28-Oic acid	Generator
3beta-Acetoxy-11alpha-methoxy-12-ursen-28-Oate	Generator
3Β-acetoxy-11α-methoxy-12-ursen-28-Oate	Generator
3Β-acetoxy-11α-methoxy-12-ursen-28-Oic acid	Generator
Methyl 10-(acetyloxy)-13-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	HMDB

Chemical Formula

C₃₄H₅₄O₅

Average Molecular Weight

542.7896

Monoisotopic Molecular Weight

542.397124838

IUPAC Name

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

Traditional Name

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

CAS Registry Number

189139-96-6

SMILES

COC1C=C2C3C(C)C(C)CCC3(CCC2(C)C2(C)CCC3C(C)(C)C(CCC3(C)C12)OC(C)=O)C(=O)OC

InChI Identifier

InChI=1S/C34H54O5/c1-20-11-16-34(29(36)38-10)18-17-32(7)23(27(34)21(20)2)19-24(37-9)28-31(6)14-13-26(39-22(3)35)30(4,5)25(31)12-15-33(28,32)8/h19-21,24-28H,11-18H2,1-10H3

InChI Key

URPWCDDDSKJTOF-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
Ether
Dialkyl ether
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

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031675)

Source

Endogenous

Endogenous (HMDB: HMDB0031675)

Animal

Animal (HMDB: HMDB0031675)

Exogenous

Food

Food (HMDB: HMDB0031675)

Exogenous (HMDB: HMDB0031675)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031675)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031675)

Lipid metabolism pathway (HMDB: HMDB0031675)

Cellular process

Cell signaling (HMDB: HMDB0031675)

Biochemical process

Lipid transport (HMDB: HMDB0031675)

Role

Biological role

Energy source (HMDB: HMDB0031675)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031675)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140.5 - 141 °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	7.2e-05 g/L	ALOGPS
logP	6.41	ALOGPS
logP	6.66	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.81 m³·mol⁻¹	ChemAxon
Polarizability	64.26 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]+	225.2	31661259
DarkChem	[M-H]-	217.485	31661259
DeepCCS	[M-2H]-	258.764	30932474
DeepCCS	[M+Na]+	234.189	30932474
AllCCS	[M+H]+	233.7	32859911
AllCCS	[M+H-H2O]+	232.4	32859911
AllCCS	[M+NH4]+	234.8	32859911
AllCCS	[M+Na]+	235.1	32859911
AllCCS	[M-H]-	221.7	32859911
AllCCS	[M+Na-2H]-	225.0	32859911
AllCCS	[M+HCOO]-	228.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid	COC1C=C2C3C(C)C(C)CCC3(CCC2(C)C2(C)CCC3C(C)(C)C(CCC3(C)C12)OC(C)=O)C(=O)OC	3959.8	Standard polar	33892256
3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid	COC1C=C2C3C(C)C(C)CCC3(CCC2(C)C2(C)CCC3C(C)(C)C(CCC3(C)C12)OC(C)=O)C(=O)OC	3617.4	Standard non polar	33892256
3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid	COC1C=C2C3C(C)C(C)CCC3(CCC2(C)C2(C)CCC3C(C)(C)C(CCC3(C)C12)OC(C)=O)C(=O)OC	3832.5	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 - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01rx-3133690000-99ffd0aade8a351a7552	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 - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 10V, Positive-QTOF	splash10-01ox-0000390000-46ffb1980124fbe4c384	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 20V, Positive-QTOF	splash10-0f89-0111950000-fa75290420c4ee789198	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 40V, Positive-QTOF	splash10-0ncd-2232920000-c42413a138a7968882c7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 10V, Negative-QTOF	splash10-0006-1000590000-bdfea08bd1eb3fabeb8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 20V, Negative-QTOF	splash10-05ng-3000950000-4248f7f2246bbceb5ad6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 40V, Negative-QTOF	splash10-05o0-4000910000-c62795611315b98347af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 10V, Negative-QTOF	splash10-0a4l-9000170000-8e92c2f59a99cb4356b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 20V, Negative-QTOF	splash10-0a4i-9000020000-005b8c3c7aa68330e0f5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 40V, Negative-QTOF	splash10-05ox-4000920000-96bf679416f768b56331	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 10V, Positive-QTOF	splash10-001l-0000930000-ca90c19b5d07a387a3f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 20V, Positive-QTOF	splash10-00e9-1113920000-17963d3f996f2770725d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid 40V, Positive-QTOF	splash10-01bi-6912300000-3e71f6b9868aab844179	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB008335

KNApSAcK ID

Not Available

Chemspider ID

35013378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751180

PDB ID

Not Available

ChEBI ID

Not Available

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 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid (HMDB0031675)

MOL for HMDB0031675 (3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid)

3D MOL for HMDB0031675 (3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid)

3D SDF for HMDB0031675 (3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid)

3D-SDF for HMDB0031675 (3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid)

PDB for HMDB0031675 (3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid)

3D PDB for HMDB0031675 (3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid)

SMILES for HMDB0031675 (3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid)

INCHI for HMDB0031675 (3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid)

Structure for HMDB0031675 (3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid)

3D Structure for HMDB0031675 (3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra