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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:13:40 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034392

Secondary Accession Numbers

HMDB34392

Metabolite Identification

Common Name

Perulactone

Description

Perulactone belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review a significant number of articles have been published on Perulactone.

Structure

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


  Mrv0541 05061307472D          

 37 41  0  0  0  0            999 V2000
    8.4114    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945    3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4893    3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    3.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
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 19  6  2  0  0  0  0
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 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
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 36 15  1  0  0  0  0
 36 27  1  0  0  0  0
 37 17  1  0  0  0  0
 37 26  1  0  0  0  0
M  END

HMDB0034392
     RDKit          3D
Perulactone
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.3070    1.2604    4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    1.2977    2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
M  END


  Mrv0541 05061307472D          

 37 41  0  0  0  0            999 V2000
    8.4114    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4893    3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    3.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    1.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    4.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  6  2  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 25 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 16  1  0  0  0  0
 28  3  1  0  0  0  0
 28 11  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29  4  1  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30  5  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 17  2  0  0  0  0
 32 20  1  0  0  0  0
 33 25  1  0  0  0  0
 34 27  2  0  0  0  0
 35 30  1  0  0  0  0
 36 15  1  0  0  0  0
 36 27  1  0  0  0  0
 37 17  1  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034392

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(CC(O)C(C)(O)C2CCC3C4CC=C5CC(O)CC(OC(C)=O)C5(C)C4CCC23C)COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O7/c1-16-18(15-36-27(16)34)12-25(33)30(5,35)24-9-8-22-21-7-6-19-13-20(32)14-26(37-17(2)31)29(19,4)23(21)10-11-28(22,24)3/h6,16,18,20-26,32-33,35H,7-15H2,1-5H3

> <INCHI_KEY>
ODRFODNLKCBNIK-UHFFFAOYSA-N

> <FORMULA>
C30H46O7

> <MOLECULAR_WEIGHT>
518.682

> <EXACT_MASS>
518.324353826

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
58.4660605707633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.388789287333331

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.764420621823028

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.585949807225852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7508940283269236

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
138.8829

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034392
     RDKit          3D
Perulactone
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.3070    1.2604    4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    1.2977    2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    2.4088    2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    0.1627    1.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458    0.1740    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394   -0.5753    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642   -0.4295   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3672   -1.6539   -1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741   -0.0282   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -0.2694   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -0.3010   -2.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -0.5409   -2.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    0.3937   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    0.4309   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    1.7716   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    1.5191   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    0.0193   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -0.4008   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -1.8328   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    0.0153   -2.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    0.3699   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    0.0256   -1.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836    0.1292    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    0.9109    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664    2.3977    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    2.7726    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    1.6476   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    1.6607   -1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    0.5135    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1689    0.5177    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -0.5091   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.9513   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -0.4052    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   -0.5895    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    0.1519   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822   -0.4751   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -1.9509   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    0.4470    4.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    1.1364    4.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    2.2121    4.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    1.1954    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -1.6234    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9693   -0.0772    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6176    0.3003   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519   -2.1886   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753    1.0700   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -0.5295   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -0.1586   -3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -1.5872   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.2178   -3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    1.4133   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    0.4174   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    2.5460   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    2.0477    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    2.0885    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    1.9276   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.1433    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -2.3390   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -1.8526   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -2.3567    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.4882   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    1.4515   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    0.5204   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.4217    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -0.9358    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9023    0.6555    2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    2.8922    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    2.7450    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -0.4620    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106    1.5526    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347    0.2245    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -0.2126    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -2.5286   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -2.3265   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -2.1561   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.5443    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.1967    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -1.6819    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.2409    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    1.1747    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996   -2.5372   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -2.1948    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366   -2.3421   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36  5  1  0
 36 10  1  0
 35 13  1  0
 31 14  1  0
 29 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  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      15.701   3.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.911   6.293   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.666   3.965   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.870   6.720   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.837   5.191   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.387   4.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.298   5.241   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.827   4.236   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.360   6.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.129   4.573   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.247   5.662   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.840   7.067   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.098   2.075   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.144   7.585   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6    7   19                                                       
CONECT    7    6   21                                                       
CONECT    8    9   22                                                       
CONECT    9    8   24                                                       
CONECT   10   11   23                                                       
CONECT   11   10   28                                                       
CONECT   12   18   25                                                       
CONECT   13   19   20                                                       
CONECT   14   20   26                                                       
CONECT   15   18   36                                                       
CONECT   16    1   18   27                                                  
CONECT   17    2   31   37                                                  
CONECT   18   12   15   16                                                  
CONECT   19    6   13   29                                                  
CONECT   20   13   14   32                                                  
CONECT   21    7   22   23                                                  
CONECT   22    8   21   28                                                  
CONECT   23   10   21   29                                                  
CONECT   24    9   28   30                                                  
CONECT   25   12   30   33                                                  
CONECT   26   14   29   37                                                  
CONECT   27   16   34   36                                                  
CONECT   28    3   11   22   24                                             
CONECT   29    4   19   23   26                                             
CONECT   30    5   24   25   35                                             
CONECT   31   17                                                            
CONECT   32   20                                                            
CONECT   33   25                                                            
CONECT   34   27                                                            
CONECT   35   30                                                            
CONECT   36   15   27                                                       
CONECT   37   17   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0034392
HETATM    1  C1  UNL     1      -4.307   1.260   4.041  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.606   1.298   2.593  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.813   2.409   2.055  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.666   0.163   1.805  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.946   0.174   0.439  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.239  -0.575   0.235  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.764  -0.430  -1.142  1.00  0.00           C  
HETATM    8  O3  UNL     1      -7.367  -1.654  -1.514  1.00  0.00           O  
HETATM    9  C6  UNL     1      -5.774  -0.028  -2.177  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.360  -0.269  -1.829  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.497  -0.301  -2.839  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.058  -0.541  -2.542  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.720   0.394  -1.401  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.254   0.431  -1.223  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.129   1.772  -0.562  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.569   1.519  -0.149  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.733   0.019  -0.007  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.881  -0.401  -0.787  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.277  -1.833  -0.835  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.665   0.015  -2.127  1.00  0.00           O  
HETATM   21  C17 UNL     1       4.105   0.370  -0.344  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.152   0.026  -1.211  1.00  0.00           O  
HETATM   23  C18 UNL     1       4.484   0.129   1.091  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.710   0.911   1.473  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.566   2.398   1.319  1.00  0.00           C  
HETATM   26  O6  UNL     1       6.460   2.773   0.283  1.00  0.00           O  
HETATM   27  C21 UNL     1       7.141   1.648  -0.211  1.00  0.00           C  
HETATM   28  O7  UNL     1       7.788   1.661  -1.278  1.00  0.00           O  
HETATM   29  C22 UNL     1       6.950   0.514   0.734  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.169   0.518   1.641  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.381  -0.509  -0.292  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.305  -1.951  -0.683  1.00  0.00           C  
HETATM   33  C26 UNL     1      -0.389  -0.405   1.031  1.00  0.00           C  
HETATM   34  C27 UNL     1      -1.850  -0.589   0.919  1.00  0.00           C  
HETATM   35  C28 UNL     1      -2.532   0.152  -0.177  1.00  0.00           C  
HETATM   36  C29 UNL     1      -3.882  -0.475  -0.426  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.934  -1.951  -0.143  1.00  0.00           C  
HETATM   38  H1  UNL     1      -3.612   0.447   4.323  1.00  0.00           H  
HETATM   39  H2  UNL     1      -5.227   1.136   4.666  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.781   2.212   4.336  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.111   1.195   0.033  1.00  0.00           H  
HETATM   42  H5  UNL     1      -6.213  -1.623   0.588  1.00  0.00           H  
HETATM   43  H6  UNL     1      -6.969  -0.077   0.942  1.00  0.00           H  
HETATM   44  H7  UNL     1      -7.618   0.300  -1.148  1.00  0.00           H  
HETATM   45  H8  UNL     1      -7.552  -2.189  -0.704  1.00  0.00           H  
HETATM   46  H9  UNL     1      -5.875   1.070  -2.381  1.00  0.00           H  
HETATM   47  H10 UNL     1      -6.029  -0.530  -3.144  1.00  0.00           H  
HETATM   48  H11 UNL     1      -3.804  -0.159  -3.869  1.00  0.00           H  
HETATM   49  H12 UNL     1      -1.865  -1.587  -2.370  1.00  0.00           H  
HETATM   50  H13 UNL     1      -1.431  -0.218  -3.407  1.00  0.00           H  
HETATM   51  H14 UNL     1      -1.990   1.413  -1.830  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.228   0.417  -2.216  1.00  0.00           H  
HETATM   53  H16 UNL     1       0.030   2.546  -1.350  1.00  0.00           H  
HETATM   54  H17 UNL     1      -0.534   2.048   0.251  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.887   2.088   0.720  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.165   1.928  -1.025  1.00  0.00           H  
HETATM   57  H20 UNL     1       1.931  -0.143   1.088  1.00  0.00           H  
HETATM   58  H21 UNL     1       2.725  -2.339  -1.649  1.00  0.00           H  
HETATM   59  H22 UNL     1       4.347  -1.853  -1.224  1.00  0.00           H  
HETATM   60  H23 UNL     1       3.340  -2.357   0.113  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.215  -0.488  -2.753  1.00  0.00           H  
HETATM   62  H25 UNL     1       3.969   1.451  -0.462  1.00  0.00           H  
HETATM   63  H26 UNL     1       4.956   0.520  -2.064  1.00  0.00           H  
HETATM   64  H27 UNL     1       3.666   0.422   1.777  1.00  0.00           H  
HETATM   65  H28 UNL     1       4.701  -0.936   1.305  1.00  0.00           H  
HETATM   66  H29 UNL     1       5.902   0.656   2.558  1.00  0.00           H  
HETATM   67  H30 UNL     1       5.947   2.892   2.252  1.00  0.00           H  
HETATM   68  H31 UNL     1       4.546   2.745   1.169  1.00  0.00           H  
HETATM   69  H32 UNL     1       6.851  -0.462   0.270  1.00  0.00           H  
HETATM   70  H33 UNL     1       8.311   1.553   2.035  1.00  0.00           H  
HETATM   71  H34 UNL     1       9.035   0.225   1.019  1.00  0.00           H  
HETATM   72  H35 UNL     1       8.089  -0.213   2.460  1.00  0.00           H  
HETATM   73  H36 UNL     1       0.975  -2.529  -0.025  1.00  0.00           H  
HETATM   74  H37 UNL     1      -0.725  -2.326  -0.397  1.00  0.00           H  
HETATM   75  H38 UNL     1       0.369  -2.156  -1.748  1.00  0.00           H  
HETATM   76  H39 UNL     1      -0.183   0.544   1.558  1.00  0.00           H  
HETATM   77  H40 UNL     1      -0.013  -1.197   1.736  1.00  0.00           H  
HETATM   78  H41 UNL     1      -2.075  -1.682   0.966  1.00  0.00           H  
HETATM   79  H42 UNL     1      -2.258  -0.241   1.923  1.00  0.00           H  
HETATM   80  H43 UNL     1      -2.776   1.175   0.252  1.00  0.00           H  
HETATM   81  H44 UNL     1      -3.100  -2.537  -0.551  1.00  0.00           H  
HETATM   82  H45 UNL     1      -4.116  -2.195   0.923  1.00  0.00           H  
HETATM   83  H46 UNL     1      -4.837  -2.342  -0.702  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   36   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45
CONECT    9   10   46   47
CONECT   10   11   11   36
CONECT   11   12   48
CONECT   12   13   49   50
CONECT   13   14   35   51
CONECT   14   15   31   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   31   57
CONECT   18   19   20   21
CONECT   19   58   59   60
CONECT   20   61
CONECT   21   22   23   62
CONECT   22   63
CONECT   23   24   64   65
CONECT   24   25   29   66
CONECT   25   26   67   68
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   69
CONECT   30   70   71   72
CONECT   31   32   33
CONECT   32   73   74   75
CONECT   33   34   76   77
CONECT   34   35   78   79
CONECT   35   36   80
CONECT   36   37
CONECT   37   81   82   83
END

HMDB0034392
     RDKit          3D
Perulactone
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.3070    1.2604    4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    1.2977    2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    2.4088    2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    0.1627    1.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458    0.1740    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394   -0.5753    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642   -0.4295   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3672   -1.6539   -1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741   -0.0282   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -0.2694   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -0.3010   -2.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -0.5409   -2.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    0.3937   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    0.4309   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    1.7716   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    1.5191   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    0.0193   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -0.4008   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -1.8328   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    0.0153   -2.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    0.3699   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    0.0256   -1.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836    0.1292    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    0.9109    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664    2.3977    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    2.7726    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    1.6476   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    1.6607   -1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    0.5135    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1689    0.5177    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -0.5091   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.9513   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -0.4052    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   -0.5895    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    0.1519   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822   -0.4751   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -1.9509   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    0.4470    4.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    1.1364    4.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    2.2121    4.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    1.1954    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -1.6234    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9693   -0.0772    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6176    0.3003   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519   -2.1886   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753    1.0700   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -0.5295   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -0.1586   -3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -1.5872   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.2178   -3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    1.4133   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    0.4174   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    2.5460   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    2.0477    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    2.0885    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    1.9276   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.1433    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -2.3390   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -1.8526   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -2.3567    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.4882   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    1.4515   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    0.5204   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.4217    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -0.9358    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9023    0.6555    2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    2.8922    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    2.7450    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -0.4620    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106    1.5526    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347    0.2245    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -0.2126    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -2.5286   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -2.3265   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -2.1561   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.5443    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.1967    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -1.6819    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.2409    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    1.1747    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996   -2.5372   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -2.1948    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366   -2.3421   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36  5  1  0
 36 10  1  0
 35 13  1  0
 31 14  1  0
 29 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-[2,3-Dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetic acid	HMDB

Chemical Formula

C₃₀H₄₆O₇

Average Molecular Weight

518.682

Monoisotopic Molecular Weight

518.324353826

IUPAC Name

14-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

Traditional Name

14-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

CAS Registry Number

76994-38-2

SMILES

CC1C(CC(O)C(C)(O)C2CCC3C4CC=C5CC(O)CC(OC(C)=O)C5(C)C4CCC23C)COC1=O

InChI Identifier

InChI=1S/C30H46O7/c1-16-18(15-36-27(16)34)12-25(33)30(5,35)24-9-8-22-21-7-6-19-13-20(32)14-26(37-17(2)31)29(19,4)23(21)10-11-28(22,24)3/h6,16,18,20-26,32-33,35H,7-15H2,1-5H3

InChI Key

ODRFODNLKCBNIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholestane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Steroid lactone
20-hydroxysteroid
Steroid ester
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0034392)

Cellular substructure

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034392)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034392)

Source

Endogenous

Endogenous (HMDB: HMDB0034392)

Plant

Plant (HMDB: HMDB0034392)

Animal

Animal (HMDB: HMDB0034392)

Exogenous

Food

Food (HMDB: HMDB0034392)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0034392)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034392)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034392)

Lipid metabolism pathway (HMDB: HMDB0034392)

Cellular process

Cell signaling (HMDB: HMDB0034392)

Biochemical process

Lipid transport (HMDB: HMDB0034392)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034392)

Molecular messenger

Signaling molecule (HMDB: HMDB0034392)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034392)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	239 - 240 °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	0.0075 g/L	ALOGPS
logP	2.98	ALOGPS
logP	2.39	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.88 m³·mol⁻¹	ChemAxon
Polarizability	58.47 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.379	31661259
DarkChem	[M-H]-	210.038	31661259
DeepCCS	[M-2H]-	258.286	30932474
DeepCCS	[M+Na]+	233.935	30932474
AllCCS	[M+H]+	223.5	32859911
AllCCS	[M+H-H2O]+	222.0	32859911
AllCCS	[M+NH4]+	224.9	32859911
AllCCS	[M+Na]+	225.3	32859911
AllCCS	[M-H]-	218.8	32859911
AllCCS	[M+Na-2H]-	221.6	32859911
AllCCS	[M+HCOO]-	224.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perulactone	CC1C(CC(O)C(C)(O)C2CCC3C4CC=C5CC(O)CC(OC(C)=O)C5(C)C4CCC23C)COC1=O	3436.4	Standard polar	33892256
Perulactone	CC1C(CC(O)C(C)(O)C2CCC3C4CC=C5CC(O)CC(OC(C)=O)C5(C)C4CCC23C)COC1=O	3731.2	Standard non polar	33892256
Perulactone	CC1C(CC(O)C(C)(O)C2CCC3C4CC=C5CC(O)CC(OC(C)=O)C5(C)C4CCC23C)COC1=O	4235.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Perulactone,1TMS,isomer #1	CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O)C(CC5COC(=O)C5C)O[Si](C)(C)C)C4(C)CCC3C21C	4140.5	Semi standard non polar	33892256
Perulactone,1TMS,isomer #2	CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C)C(O)CC5COC(=O)C5C)C4(C)CCC3C21C	4116.1	Semi standard non polar	33892256
Perulactone,1TMS,isomer #3	CC(=O)OC1CC(O[Si](C)(C)C)CC2=CCC3C4CCC(C(C)(O)C(O)CC5COC(=O)C5C)C4(C)CCC3C21C	4208.1	Semi standard non polar	33892256
Perulactone,2TMS,isomer #1	CC(=O)OC1CC(O[Si](C)(C)C)CC2=CCC3C4CCC(C(C)(O)C(CC5COC(=O)C5C)O[Si](C)(C)C)C4(C)CCC3C21C	4102.3	Semi standard non polar	33892256
Perulactone,2TMS,isomer #2	CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C)C(CC5COC(=O)C5C)O[Si](C)(C)C)C4(C)CCC3C21C	4065.3	Semi standard non polar	33892256
Perulactone,2TMS,isomer #3	CC(=O)OC1CC(O[Si](C)(C)C)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C)C(O)CC5COC(=O)C5C)C4(C)CCC3C21C	4069.4	Semi standard non polar	33892256
Perulactone,3TMS,isomer #1	CC(=O)OC1CC(O[Si](C)(C)C)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C)C(CC5COC(=O)C5C)O[Si](C)(C)C)C4(C)CCC3C21C	3990.9	Semi standard non polar	33892256
Perulactone,1TBDMS,isomer #1	CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O)C(CC5COC(=O)C5C)O[Si](C)(C)C(C)(C)C)C4(C)CCC3C21C	4379.9	Semi standard non polar	33892256
Perulactone,1TBDMS,isomer #2	CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C(C)(C)C)C(O)CC5COC(=O)C5C)C4(C)CCC3C21C	4355.9	Semi standard non polar	33892256
Perulactone,1TBDMS,isomer #3	CC(=O)OC1CC(O[Si](C)(C)C(C)(C)C)CC2=CCC3C4CCC(C(C)(O)C(O)CC5COC(=O)C5C)C4(C)CCC3C21C	4430.2	Semi standard non polar	33892256
Perulactone,2TBDMS,isomer #1	CC(=O)OC1CC(O[Si](C)(C)C(C)(C)C)CC2=CCC3C4CCC(C(C)(O)C(CC5COC(=O)C5C)O[Si](C)(C)C(C)(C)C)C4(C)CCC3C21C	4544.8	Semi standard non polar	33892256
Perulactone,2TBDMS,isomer #2	CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C(C)(C)C)C(CC5COC(=O)C5C)O[Si](C)(C)C(C)(C)C)C4(C)CCC3C21C	4534.2	Semi standard non polar	33892256
Perulactone,2TBDMS,isomer #3	CC(=O)OC1CC(O[Si](C)(C)C(C)(C)C)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C(C)(C)C)C(O)CC5COC(=O)C5C)C4(C)CCC3C21C	4515.5	Semi standard non polar	33892256
Perulactone,3TBDMS,isomer #1	CC(=O)OC1CC(O[Si](C)(C)C(C)(C)C)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C(C)(C)C)C(CC5COC(=O)C5C)O[Si](C)(C)C(C)(C)C)C4(C)CCC3C21C	4686.2	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 - Perulactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-2056930000-f58e3c6aeae93d31d65e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perulactone GC-MS (2 TMS) - 70eV, Positive	splash10-0002-3213759000-9e76f951b75d04440b2d	2017-10-06	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 - Perulactone 10V, Positive-QTOF	splash10-1000-0002970000-ace4b4277f2be7edf065	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone 20V, Positive-QTOF	splash10-08gr-0107910000-7fe75840e86fde0dc33a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone 40V, Positive-QTOF	splash10-0r09-7229500000-8aaa7a9b56d9b0bb484a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone 10V, Negative-QTOF	splash10-014i-1101960000-7e81bfff6727d0b8db7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone 20V, Negative-QTOF	splash10-0a4i-4206910000-b3cac970b2fef73479ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone 40V, Negative-QTOF	splash10-0a5c-9104500000-920e0fba3d8f601add73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone 10V, Negative-QTOF	splash10-014i-0000290000-2fefda2f282d96c2c49f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone 20V, Negative-QTOF	splash10-0aor-2102920000-45bf649e8b88b87f942e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone 40V, Negative-QTOF	splash10-056u-3509410000-e8080fb0f3987f013575	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone 10V, Positive-QTOF	splash10-0gc0-0118490000-c2418b032c7858fcf594	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone 20V, Positive-QTOF	splash10-053m-2019810000-5e623be5ac44a322bcc2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone 40V, Positive-QTOF	splash10-03fr-1639000000-4b4aff228da1042e2cd9	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB012778

KNApSAcK ID

Not Available

Chemspider ID

383491

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

433638

PDB ID

Not Available

ChEBI ID

168071

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1842521

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 Perulactone (HMDB0034392)

MOL for HMDB0034392 (Perulactone)

3D MOL for HMDB0034392 (Perulactone)

3D SDF for HMDB0034392 (Perulactone)

3D-SDF for HMDB0034392 (Perulactone)

PDB for HMDB0034392 (Perulactone)

3D PDB for HMDB0034392 (Perulactone)

SMILES for HMDB0034392 (Perulactone)

INCHI for HMDB0034392 (Perulactone)

Structure for HMDB0034392 (Perulactone)

3D Structure for HMDB0034392 (Perulactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra