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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:09:13 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034339

Secondary Accession Numbers

HMDB34339

Metabolite Identification

Common Name

Ixocarpalactone B

Description

Ixocarpalactone B belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Ixocarpalactone B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061307442D          

 36 42  0  0  0  0            999 V2000
    8.8154    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    4.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    3.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    2.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    2.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031    3.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3959    3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985    3.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7017    2.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -1.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058    1.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    4.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    4.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    1.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376    2.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
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 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 24  3  1  0  0  0  0
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 25  4  1  0  0  0  0
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 26  5  1  0  0  0  0
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 27 19  1  0  0  0  0
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 35 20  1  0  0  0  0
 35 27  1  0  0  0  0
 36 22  1  0  0  0  0
 36 28  1  0  0  0  0
M  END

HMDB0034339
     RDKit          3D
Ixocarpalactone B
 74 80  0  0  0  0  0  0  0  0999 V2000
    6.9569   -0.3473    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307442D          

 36 42  0  0  0  0            999 V2000
    8.8154    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    4.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    3.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8445    2.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 28 13  1  0  0  0  0
 28 23  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  1  0  0  0  0
 31 22  2  0  0  0  0
 32 23  1  0  0  0  0
 33 26  1  0  0  0  0
 34 17  1  0  0  0  0
 34 28  1  0  0  0  0
 35 20  1  0  0  0  0
 35 27  1  0  0  0  0
 36 22  1  0  0  0  0
 36 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034339

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(C)C2(OC1=O)OC1CC3C4CC5OC55C(O)C=CC(=O)C5(C)C4CCC3(C)C1C(C)(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h6-7,12-17,19-21,23,30,32-33H,8-11H2,1-5H3

> <INCHI_KEY>
RJARWAVNDSGUGC-UHFFFAOYSA-N

> <FORMULA>
C28H38O8

> <MOLECULAR_WEIGHT>
502.5965

> <EXACT_MASS>
502.256668192

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.402964678690935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,18-trihydroxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolan]-16-ene-5',15-dione

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.256893147333331

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.418797091167157

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.13296250744883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4238439707389876

> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000001

> <JCHEM_REFRACTIVITY>
127.12939999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,18-trihydroxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolan]-16-ene-5',15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034339
     RDKit          3D
Ixocarpalactone B
 74 80  0  0  0  0  0  0  0  0999 V2000
    6.9569   -0.3473    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750   -0.7300   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    0.4581   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    1.4371   -1.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    0.2906   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.2410   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.8804   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.7104   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.3852   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    0.1701   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.8882   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.0223   -1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    0.0752   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    1.2833   -1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    0.2296   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    0.6358   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    0.5101   -2.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -0.1162   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6272   -1.0079    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602   -1.2606    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -2.3531    1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -0.2360    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    0.9251    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.7943    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -0.1735    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -0.1761    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    0.6254    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    2.0673    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    0.3541    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    1.4884    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    2.5413    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    2.0496   -0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    0.8386    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    1.8751    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -1.3019   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -2.5280   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199   -0.6275    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.7478    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826   -0.9511    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996   -1.4164   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.6892    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    0.2857   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -1.3685   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    1.0571   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -1.8501   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -1.9804   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.9427   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382    0.0963   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287    1.7309   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -0.4702   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9065    0.0704   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332   -1.5604    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    1.8499    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049    0.6337    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.1964    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -1.8716    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.8517    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.7420    2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -1.2185    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    0.3031    2.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    2.6331    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    2.1137    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    2.4687    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -0.0793    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    3.4954    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    2.8975    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    2.1773    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    2.2835   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.4105    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    1.9564    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353   -1.4969    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -2.2553   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -3.2181   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -3.0603   -1.3065 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
  9 10  1  0
 10 11  1  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
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  1  0
 35  2  1  0
 33  6  1  0
 29  8  1  0
 27 10  1  0
 24 11  1  0
 15 13  1  0
 22 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 36 73  1  0
 36 74  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      16.455   6.978   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.672   7.724   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.670   5.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.512   3.347   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.159   6.709   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.847   1.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.849   0.262   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.844   4.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.176   4.891   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.184   0.271   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.979   2.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.312   5.946   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.806   6.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.181   1.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.846   2.579   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.514   2.583   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.882   3.357   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.179   2.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.184  -0.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.851  -0.501   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.975   4.602   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.476   4.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.131   6.173   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.511   4.123   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.514   1.807   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.599   6.009   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.517   0.267   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.038   4.928   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.177   4.115   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.187  -2.046   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.811   3.646   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.289   7.705   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.704   7.546   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.414   3.521   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.519  -1.273   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.070   3.786   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    7   18                                                       
CONECT    7    6   19                                                       
CONECT    8    9   15                                                       
CONECT    9    8   24                                                       
CONECT   10   14   20                                                       
CONECT   11   16   17                                                       
CONECT   12    1   13   22                                                  
CONECT   13    2   12   28                                                  
CONECT   14   10   15   16                                                  
CONECT   15    8   14   25                                                  
CONECT   16   11   14   24                                                  
CONECT   17   11   21   34                                                  
CONECT   18    6   25   29                                                  
CONECT   19    7   27   30                                                  
CONECT   20   10   27   35                                                  
CONECT   21   17   24   26                                                  
CONECT   22   12   31   36                                                  
CONECT   23   26   28   32                                                  
CONECT   24    3    9   16   21                                             
CONECT   25    4   15   18   27                                             
CONECT   26    5   21   23   33                                             
CONECT   27   19   20   25   35                                             
CONECT   28   13   23   34   36                                             
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   26                                                            
CONECT   34   17   28                                                       
CONECT   35   20   27                                                       
CONECT   36   22   28                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

COMPND    HMDB0034339
HETATM    1  C1  UNL     1       6.957  -0.347   0.518  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.075  -0.730  -0.653  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.677   0.458  -1.450  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.424   1.437  -1.792  1.00  0.00           O  
HETATM    5  O2  UNL     1       4.333   0.291  -1.746  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.717  -0.241  -0.583  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.590  -0.880  -0.935  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.448  -0.710  -0.281  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.354  -0.385  -1.307  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.808   0.170  -0.494  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.850  -0.888  -0.380  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.515  -1.022  -1.736  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.505   0.075  -2.006  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.472   1.283  -1.371  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.445   0.230  -0.987  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.831   0.636  -1.268  1.00  0.00           C  
HETATM   17  O5  UNL     1      -6.044   0.510  -2.662  1.00  0.00           O  
HETATM   18  C13 UNL     1      -6.884  -0.116  -0.604  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.627  -1.008   0.308  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.260  -1.261   0.672  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.962  -2.353   1.230  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.178  -0.236   0.396  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.582   0.925   1.323  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.851  -0.794   0.700  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.221  -0.173   1.953  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.736  -0.176   1.904  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.157   0.625   0.755  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.526   2.067   0.982  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.299   0.354   0.728  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.215   1.488   0.443  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.299   2.541   1.489  1.00  0.00           C  
HETATM   32  O7  UNL     1       2.010   2.050  -0.796  1.00  0.00           O  
HETATM   33  C26 UNL     1       3.612   0.839   0.417  1.00  0.00           C  
HETATM   34  O8  UNL     1       4.518   1.875   0.228  1.00  0.00           O  
HETATM   35  C27 UNL     1       4.754  -1.302  -0.187  1.00  0.00           C  
HETATM   36  C28 UNL     1       4.452  -2.528  -1.016  1.00  0.00           C  
HETATM   37  H1  UNL     1       6.420  -0.628   1.448  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.175   0.748   0.467  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.883  -0.951   0.438  1.00  0.00           H  
HETATM   40  H4  UNL     1       6.600  -1.416  -1.359  1.00  0.00           H  
HETATM   41  H5  UNL     1       1.152  -1.689   0.202  1.00  0.00           H  
HETATM   42  H6  UNL     1       0.704   0.286  -2.087  1.00  0.00           H  
HETATM   43  H7  UNL     1       0.117  -1.368  -1.774  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.164   1.057  -1.094  1.00  0.00           H  
HETATM   45  H9  UNL     1      -1.259  -1.850  -0.267  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.016  -1.980  -1.876  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.719  -0.943  -2.497  1.00  0.00           H  
HETATM   48  H12 UNL     1      -3.838   0.096  -3.074  1.00  0.00           H  
HETATM   49  H13 UNL     1      -6.029   1.731  -1.067  1.00  0.00           H  
HETATM   50  H14 UNL     1      -6.086  -0.470  -2.844  1.00  0.00           H  
HETATM   51  H15 UNL     1      -7.907   0.070  -0.874  1.00  0.00           H  
HETATM   52  H16 UNL     1      -7.433  -1.560   0.793  1.00  0.00           H  
HETATM   53  H17 UNL     1      -4.019   1.850   1.086  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.605   0.634   2.370  1.00  0.00           H  
HETATM   55  H19 UNL     1      -5.653   1.196   1.076  1.00  0.00           H  
HETATM   56  H20 UNL     1      -3.024  -1.872   1.028  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.602   0.852   2.147  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.506  -0.742   2.884  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.362  -1.219   1.922  1.00  0.00           H  
HETATM   60  H24 UNL     1      -0.369   0.303   2.835  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.163   2.633   0.103  1.00  0.00           H  
HETATM   62  H26 UNL     1      -1.648   2.114   0.878  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.291   2.469   1.957  1.00  0.00           H  
HETATM   64  H28 UNL     1       1.651  -0.079   1.713  1.00  0.00           H  
HETATM   65  H29 UNL     1       1.751   3.495   1.234  1.00  0.00           H  
HETATM   66  H30 UNL     1       3.357   2.898   1.599  1.00  0.00           H  
HETATM   67  H31 UNL     1       2.023   2.177   2.510  1.00  0.00           H  
HETATM   68  H32 UNL     1       2.869   2.283  -1.230  1.00  0.00           H  
HETATM   69  H33 UNL     1       3.750   0.410   1.443  1.00  0.00           H  
HETATM   70  H34 UNL     1       5.154   1.956   0.988  1.00  0.00           H  
HETATM   71  H35 UNL     1       4.735  -1.497   0.899  1.00  0.00           H  
HETATM   72  H36 UNL     1       3.953  -2.255  -1.970  1.00  0.00           H  
HETATM   73  H37 UNL     1       3.736  -3.218  -0.496  1.00  0.00           H  
HETATM   74  H38 UNL     1       5.386  -3.060  -1.307  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   35   40
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   33   35
CONECT    7    8
CONECT    8    9   29   41
CONECT    9   10   42   43
CONECT   10   11   27   44
CONECT   11   12   24   45
CONECT   12   13   46   47
CONECT   13   14   15   48
CONECT   14   15
CONECT   15   16   22
CONECT   16   17   18   49
CONECT   17   50
CONECT   18   19   19   51
CONECT   19   20   52
CONECT   20   21   21   22
CONECT   22   23   24
CONECT   23   53   54   55
CONECT   24   25   56
CONECT   25   26   57   58
CONECT   26   27   59   60
CONECT   27   28   29
CONECT   28   61   62   63
CONECT   29   30   64
CONECT   30   31   32   33
CONECT   31   65   66   67
CONECT   32   68
CONECT   33   34   69
CONECT   34   70
CONECT   35   36   71
CONECT   36   72   73   74
END

HMDB0034339
     RDKit          3D
Ixocarpalactone B
 74 80  0  0  0  0  0  0  0  0999 V2000
    6.9569   -0.3473    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750   -0.7300   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    0.4581   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    1.4371   -1.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    0.2906   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.2410   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.8804   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.7104   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.3852   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    0.1701   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.8882   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.0223   -1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    0.0752   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    1.2833   -1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    0.2296   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    0.6358   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    0.5101   -2.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -0.1162   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6272   -1.0079    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602   -1.2606    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -2.3531    1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -0.2360    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    0.9251    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.7943    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -0.1735    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -0.1761    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    0.6254    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    2.0673    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    0.3541    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    1.4884    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    2.5413    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    2.0496   -0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    0.8386    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    1.8751    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -1.3019   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -2.5280   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199   -0.6275    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.7478    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826   -0.9511    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996   -1.4164   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.6892    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    0.2857   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -1.3685   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    1.0571   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -1.8501   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -1.9804   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.9427   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382    0.0963   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287    1.7309   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -0.4702   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9065    0.0704   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332   -1.5604    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    1.8499    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049    0.6337    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.1964    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -1.8716    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.8517    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.7420    2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -1.2185    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    0.3031    2.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    2.6331    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    2.1137    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    2.4687    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -0.0793    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    3.4954    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    2.8975    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    2.1773    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    2.2835   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.4105    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    1.9564    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353   -1.4969    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -2.2553   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -3.2181   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -3.0603   -1.3065 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
  9 10  1  0
 10 11  1  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
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  1  0
 35  2  1  0
 33  6  1  0
 29  8  1  0
 27 10  1  0
 24 11  1  0
 15 13  1  0
 22 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6B;16b,23S-diepoxy-4b,20R,22S-trihydroxy-1-oxo-5b-ergost-2-eno-26,23S-lactone	HMDB

Chemical Formula

C₂₈H₃₈O₈

Average Molecular Weight

502.5965

Monoisotopic Molecular Weight

502.256668192

IUPAC Name

7,8,18-trihydroxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolan]-16-ene-5',15-dione

Traditional Name

7,8,18-trihydroxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolan]-16-ene-5',15-dione

CAS Registry Number

71801-44-0

SMILES

CC1C(C)C2(OC1=O)OC1CC3C4CC5OC55C(O)C=CC(=O)C5(C)C4CCC3(C)C1C(C)(O)C2O

InChI Identifier

InChI=1S/C28H38O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h6-7,12-17,19-21,23,30,32-33H,8-11H2,1-5H3

InChI Key

RJARWAVNDSGUGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
Withanolide-skeleton
Prostaglandin skeleton
Eicosanoid
5,6-epoxysteroid
Oxepane
Ketal
Cyclohexenone
Fatty acyl
Gamma butyrolactone
Monosaccharide
Oxane
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Polyol
Acetal
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034339)

Biofluid or Excreta

Urine (HMDB: HMDB0034339)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034339)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034339)

Source

Endogenous

Endogenous (HMDB: HMDB0034339)

Plant

Plant (HMDB: HMDB0034339)

Animal

Animal (HMDB: HMDB0034339)

Exogenous

Food

Food (HMDB: HMDB0034339)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034339)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034339)

Cellular process

Cell signaling (HMDB: HMDB0034339)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034339)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034339)

Nutrient

Nutrient (HMDB: HMDB0034339)

Molecular messenger

Signaling molecule (HMDB: HMDB0034339)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034339)

Emulsifier (HMDB: HMDB0034339)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 - 148 °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	0.12 g/L	ALOGPS
logP	1.78	ALOGPS
logP	2.26	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.82 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	127.13 m³·mol⁻¹	ChemAxon
Polarizability	53.4 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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]+	214.185	31661259
DarkChem	[M-H]-	202.446	31661259
DeepCCS	[M-2H]-	248.632	30932474
DeepCCS	[M+Na]+	224.058	30932474
AllCCS	[M+H]+	217.8	32859911
AllCCS	[M+H-H2O]+	216.1	32859911
AllCCS	[M+NH4]+	219.3	32859911
AllCCS	[M+Na]+	219.8	32859911
AllCCS	[M-H]-	220.7	32859911
AllCCS	[M+Na-2H]-	222.5	32859911
AllCCS	[M+HCOO]-	224.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ixocarpalactone B	CC1C(C)C2(OC1=O)OC1CC3C4CC5OC55C(O)C=CC(=O)C5(C)C4CCC3(C)C1C(C)(O)C2O	3960.6	Standard polar	33892256
Ixocarpalactone B	CC1C(C)C2(OC1=O)OC1CC3C4CC5OC55C(O)C=CC(=O)C5(C)C4CCC3(C)C1C(C)(O)C2O	3520.4	Standard non polar	33892256
Ixocarpalactone B	CC1C(C)C2(OC1=O)OC1CC3C4CC5OC55C(O)C=CC(=O)C5(C)C4CCC3(C)C1C(C)(O)C2O	4089.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ixocarpalactone B,1TMS,isomer #1	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O[Si](C)(C)C)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O)C2O)C1C	4113.1	Semi standard non polar	33892256
Ixocarpalactone B,1TMS,isomer #2	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O[Si](C)(C)C)C2O)C1C	4095.4	Semi standard non polar	33892256
Ixocarpalactone B,1TMS,isomer #3	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O)C2O[Si](C)(C)C)C1C	4093.7	Semi standard non polar	33892256
Ixocarpalactone B,2TMS,isomer #1	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O[Si](C)(C)C)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O[Si](C)(C)C)C2O)C1C	4013.1	Semi standard non polar	33892256
Ixocarpalactone B,2TMS,isomer #2	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O[Si](C)(C)C)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O)C2O[Si](C)(C)C)C1C	4013.7	Semi standard non polar	33892256
Ixocarpalactone B,2TMS,isomer #3	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1C	4009.0	Semi standard non polar	33892256
Ixocarpalactone B,3TMS,isomer #1	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O[Si](C)(C)C)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1C	3916.5	Semi standard non polar	33892256
Ixocarpalactone B,1TBDMS,isomer #1	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O)C2O)C1C	4346.5	Semi standard non polar	33892256
Ixocarpalactone B,1TBDMS,isomer #2	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O[Si](C)(C)C(C)(C)C)C2O)C1C	4329.8	Semi standard non polar	33892256
Ixocarpalactone B,1TBDMS,isomer #3	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O)C2O[Si](C)(C)C(C)(C)C)C1C	4320.8	Semi standard non polar	33892256
Ixocarpalactone B,2TBDMS,isomer #1	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O[Si](C)(C)C(C)(C)C)C2O)C1C	4463.9	Semi standard non polar	33892256
Ixocarpalactone B,2TBDMS,isomer #2	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O)C2O[Si](C)(C)C(C)(C)C)C1C	4467.4	Semi standard non polar	33892256
Ixocarpalactone B,2TBDMS,isomer #3	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1C	4454.5	Semi standard non polar	33892256
Ixocarpalactone B,3TBDMS,isomer #1	CC1C(=O)OC2(OC3CC4C5CC6OC67C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C7(C)C5CCC4(C)C3C(C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1C	4560.5	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 - Ixocarpalactone B GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i3-6019300000-53c75b9b53bea551c5fc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ixocarpalactone B GC-MS (2 TMS) - 70eV, Positive	splash10-00lr-2003924000-265820628c61c721fde0	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 - Ixocarpalactone B 10V, Positive-QTOF	splash10-0udj-7079780000-6cfac2e13501bb5704c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone B 20V, Positive-QTOF	splash10-0pbj-8074920000-330683bb9421655b48d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone B 40V, Positive-QTOF	splash10-052e-7095100000-24d53a88ab0e1576421f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone B 10V, Negative-QTOF	splash10-0006-0019110000-98a66315b69c546ce81e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone B 20V, Negative-QTOF	splash10-0ue9-2314930000-8dfd38b0af8e5904bc06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone B 40V, Negative-QTOF	splash10-0pwa-9017000000-5ae4cceb45c473e580d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone B 10V, Negative-QTOF	splash10-0udi-0000090000-f86c67bd98502e44d65e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone B 20V, Negative-QTOF	splash10-0udi-0100790000-220cdbc5b22b7f1b7945	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone B 40V, Negative-QTOF	splash10-0gdj-3113900000-4a8b3d8c3446a3b91ddc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone B 10V, Positive-QTOF	splash10-0udi-0002290000-e829cc1287af709e5f34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone B 20V, Positive-QTOF	splash10-0ug0-1367960000-13ecf4ebef13ed6cad09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone B 40V, Positive-QTOF	splash10-0ik9-1696000000-20feb21d7e0c86dcb2ce	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB012699

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74821938

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 Ixocarpalactone B (HMDB0034339)

MOL for HMDB0034339 (Ixocarpalactone B)

3D MOL for HMDB0034339 (Ixocarpalactone B)

3D SDF for HMDB0034339 (Ixocarpalactone B)

3D-SDF for HMDB0034339 (Ixocarpalactone B)

PDB for HMDB0034339 (Ixocarpalactone B)

3D PDB for HMDB0034339 (Ixocarpalactone B)

SMILES for HMDB0034339 (Ixocarpalactone B)

INCHI for HMDB0034339 (Ixocarpalactone B)

Structure for HMDB0034339 (Ixocarpalactone B)

3D Structure for HMDB0034339 (Ixocarpalactone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra