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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:13:46 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034393

Secondary Accession Numbers

HMDB34393

Metabolite Identification

Common Name

Ixocarpalactone A

Description

Ixocarpalactone A, also known as ixoa CPD, 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. Thus, ixocarpalactone a is considered to be a sterol lipid molecule. Ixocarpalactone A is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 02241216412D          

 36 41  0  0  0  0            999 V2000
    1.0537    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    3.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    2.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    2.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    0.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -0.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -3.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
M  END

HMDB0034393
     RDKit          3D
Ixocarpalactone A
 76 81  0  0  0  0  0  0  0  0999 V2000
   -7.5119    1.7091    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635    1.4840   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    2.4051   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242    3.5836    0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    1.6606   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.3372    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -0.6910   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -1.9441   -0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -0.4903   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    0.7857   -1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -1.4961   -2.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -0.8246   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -0.0440    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.3254    0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -0.2258    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -1.0867    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -0.7546    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.9492    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395   -1.6382    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -0.7682    1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -0.4012    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -0.0026    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -1.0776    0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    1.1521    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.9835    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.7845    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    2.4802    1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    0.7359    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    1.3597   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.4171   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8775   -0.0331   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.0214   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -2.4012   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591    0.1402   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889   -0.5517    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0835    2.5932    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.9215    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0294    0.3180    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -0.7737   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -2.0334    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    0.7590   -2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    1.0316   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.6742   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -1.1796   -3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9437   -0.4276    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0894   -0.6463    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -2.1385    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -0.3997    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -2.6842    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -2.4738   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -2.5440    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    0.2363   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2288    2.7957    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    2.1768   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    1.9350   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.6196   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    1.2975    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -0.9619   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    0.7178   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -0.3705   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    0.9918   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -2.8553   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -3.1455   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -2.3517   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152   -0.5057   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0
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 31 32  1  0
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 33 34  1  0
  6 35  1  0
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 35  2  1  0
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 30 17  1  0
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  1 38  1  0
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 32 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
M  END


  Mrv0541 02241216412D          

 36 41  0  0  0  0            999 V2000
    1.0537    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    3.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    2.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8552    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
M  END
> <DATABASE_ID>
HMDB0034393

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(C)C(=O)OC1C(O)C(C)(O)C1C(O)CC2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3

> <INCHI_KEY>
PHBPDHFIJFLEGD-UHFFFAOYSA-N

> <FORMULA>
C28H40O8

> <MOLECULAR_WEIGHT>
504.6124

> <EXACT_MASS>
504.272318256

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.762712810627335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.3992243496666648

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.512840696968599

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.815853945386948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.873906785146655

> <JCHEM_POLAR_SURFACE_AREA>
136.82

> <JCHEM_REFRACTIVITY>
129.11699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034393
     RDKit          3D
Ixocarpalactone A
 76 81  0  0  0  0  0  0  0  0999 V2000
   -7.5119    1.7091    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635    1.4840   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    2.4051   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242    3.5836    0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    1.6606   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.3372    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -0.6910   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -1.9441   -0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -0.4903   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    0.7857   -1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -1.4961   -2.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -0.8246   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -0.0440    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.3254    0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -0.2258    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -1.0867    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -0.7546    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.9492    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395   -1.6382    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -0.7682    1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -0.4012    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -0.0026    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -1.0776    0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    1.1521    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.9835    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.7845    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    2.4802    1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    0.7359    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    1.3597   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.4171   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.0344   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -0.0331   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.0214   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -2.4012   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591    0.1402   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889   -0.5517    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0835    2.5932    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.9215    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682    0.8121    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7215    1.6223   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    0.3180    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -0.7737   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -2.0334    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    0.7590   -2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    1.0316   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.6742   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -1.1796   -3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -1.8856    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -0.4276    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    1.8023    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.7521    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -0.6463    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -2.1385    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -0.3997    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -2.6842    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -2.4738   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -2.5440    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    0.2363   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197   -1.6834   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    1.3147    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    2.7957    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    2.1768   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    1.9350   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.6196   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    1.2975    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -0.9619   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    0.7178   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -0.3705   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    0.9918   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -2.8553   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -3.1455   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -2.3517   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152   -0.5057   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -1.3808    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2672   -1.0119    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462    0.1050    2.0579 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
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  1  0
 35  2  1  0
 33 12  1  0
 33 16  1  0
 30 17  1  0
 21 19  1  0
 28 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  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       1.967   5.326   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.463   5.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.307   4.313   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.722   3.168   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.129   3.794   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.463   3.024   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.463   1.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.845  -0.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.379  -0.894   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.045  -0.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.287  -0.894   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.287  -2.434   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.621  -3.204   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.953  -2.434   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.288  -3.204   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.288  -4.744   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.953  -5.513   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.621  -4.744   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.621  -6.283   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.287  -5.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.045  -4.744   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.045  -3.204   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.379  -2.434   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.845  -2.909   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.748  -1.664   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.288  -1.664   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.112   6.358   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.492   1.834   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.541   0.638   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.166   7.053   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.621  -1.664   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.795   3.794   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.795   0.715   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.953  -0.894   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.839   4.153   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.953  -7.053   0.000  0.00  0.00           O+0
CONECT    1    2    5   27                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8   28   33                                             
CONECT    8    7    9   25                                                  
CONECT    9    8   10   23   29                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14   18   31                                             
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   13   17   19   20                                             
CONECT   19   18   20                                                       
CONECT   20   18   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   12   21   23                                                  
CONECT   23    9   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25    8   24   26                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    7                                                            
CONECT   29    9                                                            
CONECT   30    2                                                            
CONECT   31   13                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34   14                                                            
CONECT   35    3                                                            
CONECT   36   17                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0034393
HETATM    1  C1  UNL     1      -7.512   1.709   0.658  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.364   1.484  -0.281  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.230   2.405  -0.057  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.324   3.584   0.353  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.105   1.661  -0.402  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.230   0.337   0.031  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.580  -0.691  -0.770  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.797  -1.944  -0.201  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.140  -0.490  -1.208  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.999   0.786  -1.936  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.993  -1.496  -2.205  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.131  -0.825  -0.163  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.189  -0.044   1.084  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.354   1.325   0.922  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.163  -0.226   1.722  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.965  -1.087   0.795  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.397  -0.755   0.852  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.266  -1.949   0.652  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.740  -1.638   0.797  1.00  0.00           C  
HETATM   20  O6  UNL     1       5.018  -0.768   1.854  1.00  0.00           O  
HETATM   21  C15 UNL     1       5.145  -0.401   0.396  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.575  -0.003   0.161  1.00  0.00           C  
HETATM   23  O7  UNL     1       7.452  -1.078   0.438  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.881   1.152   1.041  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.923   1.983   1.486  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.532   1.784   1.118  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.645   2.480   1.649  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.249   0.736   0.106  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.685   1.360  -1.229  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.804   0.417  -0.019  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.406   0.034  -1.400  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.878  -0.033  -1.490  1.00  0.00           C  
HETATM   33  C25 UNL     1       0.279  -1.021  -0.551  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.567  -2.401  -1.173  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.759   0.140  -0.058  1.00  0.00           C  
HETATM   36  C28 UNL     1      -6.289  -0.552   1.174  1.00  0.00           C  
HETATM   37  H1  UNL     1      -8.084   2.593   0.292  1.00  0.00           H  
HETATM   38  H2  UNL     1      -7.200   1.922   1.697  1.00  0.00           H  
HETATM   39  H3  UNL     1      -8.168   0.812   0.600  1.00  0.00           H  
HETATM   40  H4  UNL     1      -6.722   1.622  -1.326  1.00  0.00           H  
HETATM   41  H5  UNL     1      -4.029   0.318   1.117  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.193  -0.774  -1.752  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.425  -2.033   0.707  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.356   0.759  -2.838  1.00  0.00           H  
HETATM   45  H9  UNL     1      -3.026   1.032  -2.366  1.00  0.00           H  
HETATM   46  H10 UNL     1      -1.735   1.674  -1.357  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.439  -1.180  -3.039  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.465  -1.886   0.167  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.944  -0.428   1.822  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.013   1.802   1.730  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.710   0.752   1.876  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.089  -0.646   2.748  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.851  -2.139   1.201  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.607  -0.400   1.908  1.00  0.00           H  
HETATM   55  H19 UNL     1       3.018  -2.684   1.453  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.149  -2.474  -0.302  1.00  0.00           H  
HETATM   57  H21 UNL     1       5.373  -2.544   0.659  1.00  0.00           H  
HETATM   58  H22 UNL     1       6.743   0.236  -0.894  1.00  0.00           H  
HETATM   59  H23 UNL     1       7.420  -1.683  -0.363  1.00  0.00           H  
HETATM   60  H24 UNL     1       7.904   1.315   1.323  1.00  0.00           H  
HETATM   61  H25 UNL     1       6.229   2.796   2.120  1.00  0.00           H  
HETATM   62  H26 UNL     1       3.946   2.177  -1.479  1.00  0.00           H  
HETATM   63  H27 UNL     1       5.643   1.935  -1.071  1.00  0.00           H  
HETATM   64  H28 UNL     1       4.792   0.620  -2.024  1.00  0.00           H  
HETATM   65  H29 UNL     1       2.231   1.298   0.374  1.00  0.00           H  
HETATM   66  H30 UNL     1       2.834  -0.962  -1.627  1.00  0.00           H  
HETATM   67  H31 UNL     1       2.730   0.718  -2.200  1.00  0.00           H  
HETATM   68  H32 UNL     1       0.704  -0.371  -2.535  1.00  0.00           H  
HETATM   69  H33 UNL     1       0.526   0.992  -1.409  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.278  -2.855  -1.668  1.00  0.00           H  
HETATM   71  H35 UNL     1       0.865  -3.146  -0.375  1.00  0.00           H  
HETATM   72  H36 UNL     1       1.386  -2.352  -1.920  1.00  0.00           H  
HETATM   73  H37 UNL     1      -6.015  -0.506  -0.924  1.00  0.00           H  
HETATM   74  H38 UNL     1      -5.616  -1.381   1.431  1.00  0.00           H  
HETATM   75  H39 UNL     1      -7.267  -1.012   0.910  1.00  0.00           H  
HETATM   76  H40 UNL     1      -6.346   0.105   2.058  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   35   41
CONECT    7    8    9   42
CONECT    8   43
CONECT    9   10   11   12
CONECT   10   44   45   46
CONECT   11   47
CONECT   12   13   33   48
CONECT   13   14   15   49
CONECT   14   50
CONECT   15   16   51   52
CONECT   16   17   33   53
CONECT   17   18   30   54
CONECT   18   19   55   56
CONECT   19   20   21   57
CONECT   20   21
CONECT   21   22   28
CONECT   22   23   24   58
CONECT   23   59
CONECT   24   25   25   60
CONECT   25   26   61
CONECT   26   27   27   28
CONECT   28   29   30
CONECT   29   62   63   64
CONECT   30   31   65
CONECT   31   32   66   67
CONECT   32   33   68   69
CONECT   33   34
CONECT   34   70   71   72
CONECT   35   36   73
CONECT   36   74   75   76
END

HMDB0034393
     RDKit          3D
Ixocarpalactone A
 76 81  0  0  0  0  0  0  0  0999 V2000
   -7.5119    1.7091    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635    1.4840   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    2.4051   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242    3.5836    0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    1.6606   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.3372    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -0.6910   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -1.9441   -0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -0.4903   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    0.7857   -1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -1.4961   -2.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -0.8246   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -0.0440    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.3254    0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -0.2258    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -1.0867    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -0.7546    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.9492    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395   -1.6382    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -0.7682    1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -0.4012    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -0.0026    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -1.0776    0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    1.1521    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.9835    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.7845    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    2.4802    1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    0.7359    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    1.3597   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.4171   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.0344   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -0.0331   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.0214   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -2.4012   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591    0.1402   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889   -0.5517    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0835    2.5932    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.9215    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682    0.8121    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7215    1.6223   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    0.3180    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -0.7737   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -2.0334    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    0.7590   -2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    1.0316   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.6742   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -1.1796   -3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -1.8856    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -0.4276    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    1.8023    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.7521    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -0.6463    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -2.1385    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -0.3997    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -2.6842    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -2.4738   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -2.5440    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    0.2363   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197   -1.6834   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    1.3147    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    2.7957    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    2.1768   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    1.9350   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.6196   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    1.2975    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -0.9619   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    0.7178   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -0.3705   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    0.9918   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -2.8553   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -3.1455   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -2.3517   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152   -0.5057   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -1.3808    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2672   -1.0119    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462    0.1050    2.0579 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
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  1  0
 35  2  1  0
 33 12  1  0
 33 16  1  0
 30 17  1  0
 21 19  1  0
 28 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6-Epoxy-4,16,20,22,23-pentahydroxy-1-oxoergost-2-en-26-Oic acid, g-lactone	HMDB
5,6-Epoxy-4,16,20,22-tetrahydroxy-1-oxoergost-2-eno-26,23-lactone	HMDB
IxoA CPD	HMDB

Chemical Formula

C₂₈H₄₀O₈

Average Molecular Weight

504.6124

Monoisotopic Molecular Weight

504.272318256

IUPAC Name

15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

Traditional Name

15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

CAS Registry Number

71801-45-1

SMILES

CC1C(C)C(=O)OC1C(O)C(C)(O)C1C(O)CC2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3

InChI Key

PHBPDHFIJFLEGD-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

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034393)
Cell membrane (HMDB: HMDB0034393)

Biofluid or Excreta

Urine (HMDB: HMDB0034393)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034393)

Cellular substructure

Extracellular (HMDB: HMDB0034393)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034393)

Source

Endogenous

Endogenous (HMDB: HMDB0034393)

Plant

Plant (HMDB: HMDB0034393)

Animal

Animal (HMDB: HMDB0034393)

Exogenous

Food

Food (HMDB: HMDB0034393)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034393)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034393)

Cellular process

Cell signaling (HMDB: HMDB0034393)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034393)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034393)

Nutrient

Nutrient (HMDB: HMDB0034393)

Molecular messenger

Signaling molecule (HMDB: HMDB0034393)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034393)

Emulsifier (HMDB: HMDB0034393)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	294 - 295 °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	0.26 g/L	ALOGPS
logP	0.91	ALOGPS
logP	1.4	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	129.12 m³·mol⁻¹	ChemAxon
Polarizability	53.76 Å³	ChemAxon
Number of Rings	6	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]+	214.51	31661259
DarkChem	[M-H]-	202.904	31661259
DeepCCS	[M-2H]-	246.613	30932474
DeepCCS	[M+Na]+	222.037	30932474
AllCCS	[M+H]+	219.5	32859911
AllCCS	[M+H-H2O]+	217.8	32859911
AllCCS	[M+NH4]+	221.0	32859911
AllCCS	[M+Na]+	221.4	32859911
AllCCS	[M-H]-	220.0	32859911
AllCCS	[M+Na-2H]-	222.1	32859911
AllCCS	[M+HCOO]-	224.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ixocarpalactone A	CC1C(C)C(=O)OC1C(O)C(C)(O)C1C(O)CC2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C	3857.9	Standard polar	33892256
Ixocarpalactone A	CC1C(C)C(=O)OC1C(O)C(C)(O)C1C(O)CC2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C	3516.0	Standard non polar	33892256
Ixocarpalactone A	CC1C(C)C(=O)OC1C(O)C(C)(O)C1C(O)CC2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C	4147.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ixocarpalactone A,1TMS,isomer #1	CC1C(=O)OC(C(O[Si](C)(C)C)C(C)(O)C2C(O)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4142.2	Semi standard non polar	33892256
Ixocarpalactone A,1TMS,isomer #2	CC1C(=O)OC(C(O)C(C)(O[Si](C)(C)C)C2C(O)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4133.1	Semi standard non polar	33892256
Ixocarpalactone A,1TMS,isomer #3	CC1C(=O)OC(C(O)C(C)(O)C2C(O[Si](C)(C)C)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4114.0	Semi standard non polar	33892256
Ixocarpalactone A,1TMS,isomer #4	CC1C(=O)OC(C(O)C(C)(O)C2C(O)CC3C4CC5OC56C(O[Si](C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	4174.4	Semi standard non polar	33892256
Ixocarpalactone A,2TMS,isomer #1	CC1C(=O)OC(C(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C2C(O)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4037.1	Semi standard non polar	33892256
Ixocarpalactone A,2TMS,isomer #2	CC1C(=O)OC(C(O[Si](C)(C)C)C(C)(O)C2C(O[Si](C)(C)C)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4017.9	Semi standard non polar	33892256
Ixocarpalactone A,2TMS,isomer #3	CC1C(=O)OC(C(O[Si](C)(C)C)C(C)(O)C2C(O)CC3C4CC5OC56C(O[Si](C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	4066.4	Semi standard non polar	33892256
Ixocarpalactone A,2TMS,isomer #4	CC1C(=O)OC(C(O)C(C)(O[Si](C)(C)C)C2C(O[Si](C)(C)C)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4015.7	Semi standard non polar	33892256
Ixocarpalactone A,2TMS,isomer #5	CC1C(=O)OC(C(O)C(C)(O[Si](C)(C)C)C2C(O)CC3C4CC5OC56C(O[Si](C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	4038.6	Semi standard non polar	33892256
Ixocarpalactone A,2TMS,isomer #6	CC1C(=O)OC(C(O)C(C)(O)C2C(O[Si](C)(C)C)CC3C4CC5OC56C(O[Si](C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	4013.6	Semi standard non polar	33892256
Ixocarpalactone A,3TMS,isomer #1	CC1C(=O)OC(C(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C2C(O[Si](C)(C)C)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	3903.5	Semi standard non polar	33892256
Ixocarpalactone A,3TMS,isomer #2	CC1C(=O)OC(C(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C2C(O)CC3C4CC5OC56C(O[Si](C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	3939.5	Semi standard non polar	33892256
Ixocarpalactone A,3TMS,isomer #3	CC1C(=O)OC(C(O[Si](C)(C)C)C(C)(O)C2C(O[Si](C)(C)C)CC3C4CC5OC56C(O[Si](C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	3909.3	Semi standard non polar	33892256
Ixocarpalactone A,3TMS,isomer #4	CC1C(=O)OC(C(O)C(C)(O[Si](C)(C)C)C2C(O[Si](C)(C)C)CC3C4CC5OC56C(O[Si](C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	3891.6	Semi standard non polar	33892256
Ixocarpalactone A,4TMS,isomer #1	CC1C(=O)OC(C(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C2C(O[Si](C)(C)C)CC3C4CC5OC56C(O[Si](C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	3790.0	Semi standard non polar	33892256
Ixocarpalactone A,1TBDMS,isomer #1	CC1C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(C)(O)C2C(O)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4386.6	Semi standard non polar	33892256
Ixocarpalactone A,1TBDMS,isomer #2	CC1C(=O)OC(C(O)C(C)(O[Si](C)(C)C(C)(C)C)C2C(O)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4382.0	Semi standard non polar	33892256
Ixocarpalactone A,1TBDMS,isomer #3	CC1C(=O)OC(C(O)C(C)(O)C2C(O[Si](C)(C)C(C)(C)C)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4354.3	Semi standard non polar	33892256
Ixocarpalactone A,1TBDMS,isomer #4	CC1C(=O)OC(C(O)C(C)(O)C2C(O)CC3C4CC5OC56C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	4418.0	Semi standard non polar	33892256
Ixocarpalactone A,2TBDMS,isomer #1	CC1C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C2C(O)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4518.8	Semi standard non polar	33892256
Ixocarpalactone A,2TBDMS,isomer #2	CC1C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(C)(O)C2C(O[Si](C)(C)C(C)(C)C)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4504.4	Semi standard non polar	33892256
Ixocarpalactone A,2TBDMS,isomer #3	CC1C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(C)(O)C2C(O)CC3C4CC5OC56C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	4543.3	Semi standard non polar	33892256
Ixocarpalactone A,2TBDMS,isomer #4	CC1C(=O)OC(C(O)C(C)(O[Si](C)(C)C(C)(C)C)C2C(O[Si](C)(C)C(C)(C)C)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4487.2	Semi standard non polar	33892256
Ixocarpalactone A,2TBDMS,isomer #5	CC1C(=O)OC(C(O)C(C)(O[Si](C)(C)C(C)(C)C)C2C(O)CC3C4CC5OC56C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	4510.7	Semi standard non polar	33892256
Ixocarpalactone A,2TBDMS,isomer #6	CC1C(=O)OC(C(O)C(C)(O)C2C(O[Si](C)(C)C(C)(C)C)CC3C4CC5OC56C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	4478.7	Semi standard non polar	33892256
Ixocarpalactone A,3TBDMS,isomer #1	CC1C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C2C(O[Si](C)(C)C(C)(C)C)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C	4603.6	Semi standard non polar	33892256
Ixocarpalactone A,3TBDMS,isomer #2	CC1C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C2C(O)CC3C4CC5OC56C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	4615.6	Semi standard non polar	33892256
Ixocarpalactone A,3TBDMS,isomer #3	CC1C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(C)(O)C2C(O[Si](C)(C)C(C)(C)C)CC3C4CC5OC56C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	4592.5	Semi standard non polar	33892256
Ixocarpalactone A,3TBDMS,isomer #4	CC1C(=O)OC(C(O)C(C)(O[Si](C)(C)C(C)(C)C)C2C(O[Si](C)(C)C(C)(C)C)CC3C4CC5OC56C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C6(C)C4CCC32C)C1C	4563.6	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9136400000-ee788418b853d49d8525	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ixocarpalactone A GC-MS (2 TMS) - 70eV, Positive	splash10-053r-9041216000-ceeec2c3924125875e0c	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 A 10V, Positive-QTOF	splash10-06rl-1109730000-cd9cfd6988219eb97b80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone A 20V, Positive-QTOF	splash10-03di-9637800000-0e9b105292e3dace8cd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone A 40V, Positive-QTOF	splash10-0k96-9237000000-522b51015f19dd0c7e37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone A 10V, Negative-QTOF	splash10-0udi-0403690000-e2b8c30c798ad015f250	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone A 20V, Negative-QTOF	splash10-00kp-1946100000-08da103d7ed6e74b4546	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone A 40V, Negative-QTOF	splash10-066r-9118000000-be43fc1509ae094a91be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone A 10V, Negative-QTOF	splash10-0udi-0001290000-dbfcb55f41b99ce1d024	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone A 20V, Negative-QTOF	splash10-0w2c-1309440000-2ba4f6510a9fc307735b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone A 40V, Negative-QTOF	splash10-00kb-4397000000-b79c5ff396a2cfbae7a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone A 10V, Positive-QTOF	splash10-0a4i-0601890000-6634aec8a8a4d4fe42dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone A 20V, Positive-QTOF	splash10-01u0-2426910000-bfa8c918744c3034cd3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ixocarpalactone A 40V, Positive-QTOF	splash10-0ldj-8915100000-507f3271917c8f66f267	2021-09-24	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

FDB012779

KNApSAcK ID

C00031918

Chemspider ID

289842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

327287

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 A (HMDB0034393)

MOL for HMDB0034393 (Ixocarpalactone A)

3D MOL for HMDB0034393 (Ixocarpalactone A)

3D SDF for HMDB0034393 (Ixocarpalactone A)

3D-SDF for HMDB0034393 (Ixocarpalactone A)

PDB for HMDB0034393 (Ixocarpalactone A)

3D PDB for HMDB0034393 (Ixocarpalactone A)

SMILES for HMDB0034393 (Ixocarpalactone A)

INCHI for HMDB0034393 (Ixocarpalactone A)

Structure for HMDB0034393 (Ixocarpalactone A)

3D Structure for HMDB0034393 (Ixocarpalactone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra