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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:13:41 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039698

Secondary Accession Numbers

HMDB39698

Metabolite Identification

Common Name

Isophysalin G

Description

Isophysalin G belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed). Based on a literature review a significant number of articles have been published on Isophysalin G.

Structure

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


  Mrv0541 05061311202D          

 38 45  0  0  0  0            999 V2000
    1.1302    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1656   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6115    0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9743   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7153   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -3.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -2.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    1.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4844    0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
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 37 22  1  0  0  0  0
 37 25  1  0  0  0  0
 38 27  1  0  0  0  0
 38 28  1  0  0  0  0
M  END

HMDB0039698
     RDKit          3D
Isophysalin G
 68 75  0  0  0  0  0  0  0  0999 V2000
    3.1677   -0.9306   -2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.4715   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -1.4339   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -2.6149   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008   -1.0335    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345    0.0509    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    0.6063    1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    1.0887   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    0.8655   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.9771   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    2.0050   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.9338   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.4294   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -1.3521    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.1193    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -1.6190    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9174   -2.2354    1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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 33 68  1  0
M  END


  Mrv0541 05061311202D          

 38 45  0  0  0  0            999 V2000
    1.1302    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28 19  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 13  1  0  0  0  0
 30 17  2  0  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33 22  2  0  0  0  0
 34 26  1  0  0  0  0
 35 11  1  0  0  0  0
 35 27  1  0  0  0  0
 36 18  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 37 25  1  0  0  0  0
 38 27  1  0  0  0  0
 38 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039698

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12OC(=O)C3(O)CCC4C(C=CC5=CC(O)CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-16(23)21(32)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)22(33)37-25/h4-5,8,13-16,18-19,29,34H,6-7,9-11H2,1-3H3

> <INCHI_KEY>
JMNMXSXLYDOMTI-UHFFFAOYSA-N

> <FORMULA>
C28H30O10

> <MOLECULAR_WEIGHT>
526.5318

> <EXACT_MASS>
526.18389718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
50.26173432111017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.1502717393333324

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.528568580776037

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.632107001241218

> <JCHEM_PKA_STRONGEST_BASIC>
-2.934159307440474

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
127.08639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039698
     RDKit          3D
Isophysalin G
 68 75  0  0  0  0  0  0  0  0999 V2000
    3.1677   -0.9306   -2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.4715   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -1.4339   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -2.6149   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008   -1.0335    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345    0.0509    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    0.6063    1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    1.0887   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    0.8655   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.9771   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    2.0050   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.9338   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.4294   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -1.3521    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.1193    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -1.6190    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -2.6269    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -2.2354    1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -2.6837    3.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -2.2508    1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -1.5448   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -2.4862   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -0.8405   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357    0.2913    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.2540    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    2.3865    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    1.8139   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    2.6401   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    1.9602   -1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    1.0153   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.1704   -0.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.6457    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    0.5498    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.4721    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    2.3837    1.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.7964   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.9985   -2.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093   -0.3305   -1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -1.9889   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.7515   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -0.2366   -2.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -0.6374    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -1.8913    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -0.4116   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    0.2769    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.1058   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    2.7454   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    2.8341   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    1.1669    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.8832   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -2.3870    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.3592    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -1.8004    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -0.1272    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -3.4476    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -3.5456   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -2.1363   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -2.5617   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -1.5788   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415   -0.0459    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210    0.8037    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4523    3.0980    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    2.9697    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    1.9894    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    2.5246   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    3.3167   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    3.3323   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    0.3568    2.1813 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  2  0
 36 38  1  0
  9  2  1  0
 30 12  1  0
 13  2  1  0
 32 16  1  0
 32 21  1  0
 38 23  1  0
 33 25  1  0
 34 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 33 68  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       2.110   1.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.567  -1.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.042  -3.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.835   2.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.307   2.148   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.447  -2.023   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.237  -2.974   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.292   1.302   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.623  -1.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.147  -0.918   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.714   2.629   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.764   1.111   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.222   0.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.637  -0.498   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.708   0.729   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.463   1.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.095  -1.535   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.482  -1.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.176  -0.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.982  -0.413   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.141   1.053   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.974  -4.279   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.969   0.211   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.166  -0.307   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.142  -2.598   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.685  -2.858   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.110   1.014   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.668  -1.676   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.750   0.265   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.497  -2.954   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.069  -1.504   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.239   2.134   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.711  -5.631   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.445  -4.197   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.330   2.480   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.610  -0.584   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.447  -4.113   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.771   0.337   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6    7   14                                                       
CONECT    7    6   26                                                       
CONECT    8   12   13                                                       
CONECT    9   13   17                                                       
CONECT   10   18   23                                                       
CONECT   11   16   35                                                       
CONECT   12    4    8   24                                                  
CONECT   13    8    9   29                                                  
CONECT   14    6   15   24                                                  
CONECT   15    5   14   27                                                  
CONECT   16   11   21   23                                                  
CONECT   17    9   24   30                                                  
CONECT   18   10   25   36                                                  
CONECT   19   20   23   28                                                  
CONECT   20   19   27   31                                                  
CONECT   21   16   32   36                                                  
CONECT   22   26   33   37                                                  
CONECT   23    1   10   16   19                                             
CONECT   24    2   12   14   17                                             
CONECT   25    3   18   28   37                                             
CONECT   26    7   22   28   34                                             
CONECT   27   15   20   35   38                                             
CONECT   28   19   25   26   38                                             
CONECT   29   13                                                            
CONECT   30   17                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   26                                                            
CONECT   35   11   27                                                       
CONECT   36   18   21                                                       
CONECT   37   22   25                                                       
CONECT   38   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

COMPND    HMDB0039698
HETATM    1  C1  UNL     1       3.168  -0.931  -2.281  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.045  -0.471  -0.813  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.865  -1.434  -0.048  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.605  -2.615  -0.129  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.001  -1.033   0.819  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.835   0.051   0.174  1.00  0.00           C  
HETATM    7  O2  UNL     1       6.683   0.606   1.138  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.930   1.089  -0.358  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.709   0.865  -0.790  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.909   1.977  -1.306  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.628   2.005  -1.005  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.054   0.934  -0.168  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.596  -0.429  -0.398  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.484  -1.352   0.776  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.315  -1.119   1.696  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.911  -1.619   1.085  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.551  -2.627   0.154  1.00  0.00           O  
HETATM   18  C15 UNL     1      -1.917  -2.235   1.961  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.846  -2.684   3.131  1.00  0.00           O  
HETATM   20  O5  UNL     1      -3.097  -2.251   1.217  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.914  -1.545  -0.021  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.603  -2.486  -1.157  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.189  -0.841  -0.349  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.536   0.291   0.553  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.377   1.254   0.563  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.745   2.386   1.504  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.194   1.814  -0.819  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.967   2.640  -1.008  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.821   1.960  -1.323  1.00  0.00           O  
HETATM   30  C24 UNL     1      -0.446   1.015  -0.372  1.00  0.00           C  
HETATM   31  O7  UNL     1      -1.034  -0.170  -0.725  1.00  0.00           O  
HETATM   32  C25 UNL     1      -1.764  -0.646   0.319  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.188   0.550   1.124  1.00  0.00           C  
HETATM   34  C27 UNL     1      -1.037   1.472   0.910  1.00  0.00           C  
HETATM   35  O8  UNL     1      -0.628   2.384   1.571  1.00  0.00           O  
HETATM   36  C28 UNL     1      -3.372   0.796  -1.885  1.00  0.00           C  
HETATM   37  O9  UNL     1      -2.823   0.999  -2.990  1.00  0.00           O  
HETATM   38  O10 UNL     1      -4.109  -0.330  -1.680  1.00  0.00           O  
HETATM   39  H1  UNL     1       2.879  -1.989  -2.381  1.00  0.00           H  
HETATM   40  H2  UNL     1       4.235  -0.751  -2.541  1.00  0.00           H  
HETATM   41  H3  UNL     1       2.562  -0.237  -2.886  1.00  0.00           H  
HETATM   42  H4  UNL     1       4.644  -0.637   1.787  1.00  0.00           H  
HETATM   43  H5  UNL     1       5.667  -1.891   1.019  1.00  0.00           H  
HETATM   44  H6  UNL     1       6.406  -0.412  -0.654  1.00  0.00           H  
HETATM   45  H7  UNL     1       6.428   0.277   2.038  1.00  0.00           H  
HETATM   46  H8  UNL     1       5.335   2.106  -0.387  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.396   2.745  -1.909  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.038   2.834  -1.395  1.00  0.00           H  
HETATM   49  H11 UNL     1       1.326   1.167   0.911  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.003  -0.883  -1.253  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.356  -2.387   0.385  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.393  -1.359   1.406  1.00  0.00           H  
HETATM   53  H15 UNL     1       0.530  -1.800   2.583  1.00  0.00           H  
HETATM   54  H16 UNL     1       0.339  -0.127   2.135  1.00  0.00           H  
HETATM   55  H17 UNL     1      -0.394  -3.448   0.652  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.466  -3.546  -0.810  1.00  0.00           H  
HETATM   57  H19 UNL     1      -1.754  -2.136  -1.784  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.466  -2.562  -1.884  1.00  0.00           H  
HETATM   59  H21 UNL     1      -5.009  -1.579  -0.316  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.742  -0.046   1.596  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.421   0.804   0.149  1.00  0.00           H  
HETATM   62  H24 UNL     1      -4.452   3.098   1.017  1.00  0.00           H  
HETATM   63  H25 UNL     1      -2.882   2.970   1.839  1.00  0.00           H  
HETATM   64  H26 UNL     1      -4.233   1.989   2.433  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.067   2.525  -0.963  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.173   3.317  -1.892  1.00  0.00           H  
HETATM   67  H29 UNL     1      -1.884   3.332  -0.150  1.00  0.00           H  
HETATM   68  H30 UNL     1      -2.353   0.357   2.181  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    9   13
CONECT    3    4    4    5
CONECT    5    6   42   43
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9    9   46
CONECT    9   10
CONECT   10   11   11   47
CONECT   11   12   48
CONECT   12   13   30   49
CONECT   13   14   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   18   32
CONECT   17   55
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   23   32
CONECT   22   56   57   58
CONECT   23   24   38   59
CONECT   24   25   60   61
CONECT   25   26   27   33
CONECT   26   62   63   64
CONECT   27   28   36   65
CONECT   28   29   66   67
CONECT   29   30
CONECT   30   31   34
CONECT   31   32
CONECT   32   33
CONECT   33   34   68
CONECT   34   35   35
CONECT   36   37   37   38
END

HMDB0039698
     RDKit          3D
Isophysalin G
 68 75  0  0  0  0  0  0  0  0999 V2000
    3.1677   -0.9306   -2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.4715   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -1.4339   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -2.6149   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008   -1.0335    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345    0.0509    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    0.6063    1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    1.0887   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    0.8655   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.9771   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    2.0050   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.9338   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.4294   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -1.3521    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.1193    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -1.6190    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -2.6269    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -2.2354    1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -2.6837    3.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -2.2508    1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -1.5448   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -2.4862   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -0.8405   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357    0.2913    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.2540    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    2.3865    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    1.8139   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    2.6401   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    1.9602   -1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    1.0153   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.1704   -0.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.6457    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    0.5498    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.4721    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    2.3837    1.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.7964   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.9985   -2.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093   -0.3305   -1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -1.9889   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.7515   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -0.2366   -2.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -0.6374    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -1.8913    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -0.4116   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    0.2769    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.1058   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    2.7454   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    2.8341   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    1.1669    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.8832   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -2.3870    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.3592    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -1.8004    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -0.1272    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -3.4476    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -3.5456   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -2.1363   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -2.5617   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -1.5788   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415   -0.0459    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210    0.8037    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4523    3.0980    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    2.9697    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    1.9894    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    2.5246   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    3.3167   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    3.3323   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    0.3568    2.1813 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  2  0
 36 38  1  0
  9  2  1  0
 30 12  1  0
 13  2  1  0
 32 16  1  0
 32 21  1  0
 38 23  1  0
 33 25  1  0
 34 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 33 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-((4-amino-6-Quinazolinyl)thio)-4-quinazolinylamine	HMDB

Chemical Formula

C₂₈H₃₀O₁₀

Average Molecular Weight

526.5318

Monoisotopic Molecular Weight

526.18389718

IUPAC Name

5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone

Traditional Name

5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone

CAS Registry Number

152221-21-1

SMILES

CC12OC(=O)C3(O)CCC4C(C=CC5=CC(O)CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

InChI Identifier

InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-16(23)21(32)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)22(33)37-25/h4-5,8,13-16,18-19,29,34H,6-7,9-11H2,1-3H3

InChI Key

JMNMXSXLYDOMTI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Physalins and derivatives

Direct Parent

Physalins and derivatives

Alternative Parents

Substituents

Physalin skeleton
Delta_valerolactone
Ketal
Oxepane
Cyclohexenone
Delta valerolactone
Gamma butyrolactone
Oxane
Dicarboxylic acid or derivatives
3-furanone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Ketone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039698)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0039698)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039698)

Source

Endogenous

Endogenous (HMDB: HMDB0039698)

Plant

Plant (HMDB: HMDB0039698)

Animal

Animal (HMDB: HMDB0039698)

Exogenous

Food

Food (HMDB: HMDB0039698)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0039698)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039698)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039698)

Lipid metabolism pathway (HMDB: HMDB0039698)

Cellular process

Cell signaling (HMDB: HMDB0039698)

Biochemical process

Lipid transport (HMDB: HMDB0039698)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039698)

Molecular messenger

Signaling molecule (HMDB: HMDB0039698)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039698)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	1.03 g/L	ALOGPS
logP	1.01	ALOGPS
logP	1.15	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	127.09 m³·mol⁻¹	ChemAxon
Polarizability	50.26 Å³	ChemAxon
Number of Rings	8	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]+	216.977	31661259
DarkChem	[M-H]-	207.841	31661259
DeepCCS	[M-2H]-	256.832	30932474
DeepCCS	[M+Na]+	232.718	30932474
AllCCS	[M+H]+	217.0	32859911
AllCCS	[M+H-H2O]+	215.4	32859911
AllCCS	[M+NH4]+	218.4	32859911
AllCCS	[M+Na]+	218.8	32859911
AllCCS	[M-H]-	219.5	32859911
AllCCS	[M+Na-2H]-	220.6	32859911
AllCCS	[M+HCOO]-	222.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isophysalin G	CC12OC(=O)C3(O)CCC4C(C=CC5=CC(O)CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4358.0	Standard polar	33892256
Isophysalin G	CC12OC(=O)C3(O)CCC4C(C=CC5=CC(O)CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	3629.8	Standard non polar	33892256
Isophysalin G	CC12OC(=O)C3(O)CCC4C(C=CC5=CC(O)CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4512.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isophysalin G,1TMS,isomer #1	CC12C(=O)CC(O)C=C1C=CC1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4339.3	Semi standard non polar	33892256
Isophysalin G,1TMS,isomer #1	CC12C(=O)CC(O)C=C1C=CC1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4339.3	Semi standard non polar	33892256
Isophysalin G,1TMS,isomer #2	CC12C(=O)CC(O[Si](C)(C)C)C=C1C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4277.2	Semi standard non polar	33892256
Isophysalin G,1TMS,isomer #2	CC12C(=O)CC(O[Si](C)(C)C)C=C1C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4277.2	Semi standard non polar	33892256
Isophysalin G,1TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C=CC2=CC(O)CC(=O)C21C)C(=O)OC35C	4169.2	Semi standard non polar	33892256
Isophysalin G,1TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C=CC2=CC(O)CC(=O)C21C)C(=O)OC35C	4169.2	Semi standard non polar	33892256
Isophysalin G,1TMS,isomer #4	CC12C(=CC(O)C=C1O[Si](C)(C)C)C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4218.9	Semi standard non polar	33892256
Isophysalin G,1TMS,isomer #4	CC12C(=CC(O)C=C1O[Si](C)(C)C)C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4218.9	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #1	CC12C(=O)CC(O[Si](C)(C)C)C=C1C=CC1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4251.9	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #1	CC12C(=O)CC(O[Si](C)(C)C)C=C1C=CC1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4251.9	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C=CC2=CC(O)CC(=O)C21C)C(=O)OC35C	4149.7	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C=CC2=CC(O)CC(=O)C21C)C(=O)OC35C	4149.7	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #3	CC12C(=CC(O)C=C1O[Si](C)(C)C)C=CC1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4182.3	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #3	CC12C(=CC(O)C=C1O[Si](C)(C)C)C=CC1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4182.3	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C=CC2=CC(O[Si](C)(C)C)CC(=O)C21C)C(=O)OC35C	4097.7	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C=CC2=CC(O[Si](C)(C)C)CC(=O)C21C)C(=O)OC35C	4097.7	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #5	CC12C(=CC(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4138.4	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #5	CC12C(=CC(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4138.4	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #6	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C=CC2=CC(O)C=C(O[Si](C)(C)C)C21C)C(=O)OC35C	4000.9	Semi standard non polar	33892256
Isophysalin G,2TMS,isomer #6	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C=CC2=CC(O)C=C(O[Si](C)(C)C)C21C)C(=O)OC35C	4000.9	Semi standard non polar	33892256
Isophysalin G,3TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C=CC2=CC(O[Si](C)(C)C)CC(=O)C21C)C(=O)OC35C	4065.6	Semi standard non polar	33892256
Isophysalin G,3TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C=CC2=CC(O[Si](C)(C)C)CC(=O)C21C)C(=O)OC35C	3983.3	Standard non polar	33892256
Isophysalin G,3TMS,isomer #2	CC12C(=CC(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C=CC1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4091.2	Semi standard non polar	33892256
Isophysalin G,3TMS,isomer #2	CC12C(=CC(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C=CC1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	3918.3	Standard non polar	33892256
Isophysalin G,3TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C=CC2=CC(O)C=C(O[Si](C)(C)C)C21C)C(=O)OC35C	3963.1	Semi standard non polar	33892256
Isophysalin G,3TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C=CC2=CC(O)C=C(O[Si](C)(C)C)C21C)C(=O)OC35C	3875.1	Standard non polar	33892256
Isophysalin G,3TMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C=CC2=CC(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C21C)C(=O)OC35C	3927.1	Semi standard non polar	33892256
Isophysalin G,3TMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C=CC2=CC(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C21C)C(=O)OC35C	3823.4	Standard non polar	33892256
Isophysalin G,4TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C=CC2=CC(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C21C)C(=O)OC35C	3891.6	Semi standard non polar	33892256
Isophysalin G,4TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C=CC2=CC(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C21C)C(=O)OC35C	3829.9	Standard non polar	33892256
Isophysalin G,1TBDMS,isomer #1	CC12C(=O)CC(O)C=C1C=CC1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4589.9	Semi standard non polar	33892256
Isophysalin G,1TBDMS,isomer #1	CC12C(=O)CC(O)C=C1C=CC1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4589.9	Semi standard non polar	33892256
Isophysalin G,1TBDMS,isomer #2	CC12C(=O)CC(O[Si](C)(C)C(C)(C)C)C=C1C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4509.8	Semi standard non polar	33892256
Isophysalin G,1TBDMS,isomer #2	CC12C(=O)CC(O[Si](C)(C)C(C)(C)C)C=C1C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4509.8	Semi standard non polar	33892256
Isophysalin G,1TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C=CC2=CC(O)CC(=O)C21C)C(=O)OC35C	4397.8	Semi standard non polar	33892256
Isophysalin G,1TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C=CC2=CC(O)CC(=O)C21C)C(=O)OC35C	4397.8	Semi standard non polar	33892256
Isophysalin G,1TBDMS,isomer #4	CC12C(=CC(O)C=C1O[Si](C)(C)C(C)(C)C)C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4452.6	Semi standard non polar	33892256
Isophysalin G,1TBDMS,isomer #4	CC12C(=CC(O)C=C1O[Si](C)(C)C(C)(C)C)C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4452.6	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #1	CC12C(=O)CC(O[Si](C)(C)C(C)(C)C)C=C1C=CC1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4720.6	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #1	CC12C(=O)CC(O[Si](C)(C)C(C)(C)C)C=C1C=CC1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4720.6	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4C=CC2=CC(O)CC(=O)C21C)C(=O)OC35C	4601.7	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4C=CC2=CC(O)CC(=O)C21C)C(=O)OC35C	4601.7	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #3	CC12C(=CC(O)C=C1O[Si](C)(C)C(C)(C)C)C=CC1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4642.9	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #3	CC12C(=CC(O)C=C1O[Si](C)(C)C(C)(C)C)C=CC1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4642.9	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C=CC2=CC(O[Si](C)(C)C(C)(C)C)CC(=O)C21C)C(=O)OC35C	4527.6	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C=CC2=CC(O[Si](C)(C)C(C)(C)C)CC(=O)C21C)C(=O)OC35C	4527.6	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #5	CC12C(=CC(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4572.2	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #5	CC12C(=CC(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C=CC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4572.2	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #6	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C=CC2=CC(O)C=C(O[Si](C)(C)C(C)(C)C)C21C)C(=O)OC35C	4416.1	Semi standard non polar	33892256
Isophysalin G,2TBDMS,isomer #6	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C=CC2=CC(O)C=C(O[Si](C)(C)C(C)(C)C)C21C)C(=O)OC35C	4416.1	Semi standard non polar	33892256
Isophysalin G,3TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4C=CC2=CC(O[Si](C)(C)C(C)(C)C)CC(=O)C21C)C(=O)OC35C	4702.5	Semi standard non polar	33892256
Isophysalin G,3TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4C=CC2=CC(O[Si](C)(C)C(C)(C)C)CC(=O)C21C)C(=O)OC35C	4637.3	Standard non polar	33892256
Isophysalin G,3TBDMS,isomer #2	CC12C(=CC(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C=CC1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4739.4	Semi standard non polar	33892256
Isophysalin G,3TBDMS,isomer #2	CC12C(=CC(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C=CC1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4534.6	Standard non polar	33892256
Isophysalin G,3TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4C=CC2=CC(O)C=C(O[Si](C)(C)C(C)(C)C)C21C)C(=O)OC35C	4578.9	Semi standard non polar	33892256
Isophysalin G,3TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4C=CC2=CC(O)C=C(O[Si](C)(C)C(C)(C)C)C21C)C(=O)OC35C	4500.3	Standard non polar	33892256
Isophysalin G,3TBDMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C=CC2=CC(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C21C)C(=O)OC35C	4530.6	Semi standard non polar	33892256
Isophysalin G,3TBDMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C=CC2=CC(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C21C)C(=O)OC35C	4425.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isophysalin G GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0900100000-1161fc126d8ce46ed8ff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isophysalin G GC-MS (2 TMS) - 70eV, Positive	splash10-03di-0090001000-c1b6d8dd4b21fb312f47	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 - Isophysalin G 10V, Positive-QTOF	splash10-0a6r-0000290000-880101d4bc004b3925ee	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isophysalin G 20V, Positive-QTOF	splash10-0a4l-0101970000-dd2356c2de680e091d61	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isophysalin G 40V, Positive-QTOF	splash10-0k96-5901500000-a8dd52ad366e1cb80890	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isophysalin G 10V, Negative-QTOF	splash10-004i-0000390000-e4fd65c57b71ace4d61e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isophysalin G 20V, Negative-QTOF	splash10-057i-0000790000-2ce1af94be8335e4f35b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isophysalin G 40V, Negative-QTOF	splash10-0f79-0750900000-4c38d17f187c1078b362	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isophysalin G 10V, Positive-QTOF	splash10-056r-0000090000-18aac04a6d9922073eca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isophysalin G 20V, Positive-QTOF	splash10-0a4i-0200960000-72fbc4007f3258871a78	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isophysalin G 40V, Positive-QTOF	splash10-0zi3-0600900000-1deebf17db6be753c2a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isophysalin G 10V, Negative-QTOF	splash10-004i-0000090000-a09e301130798fa02997	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isophysalin G 20V, Negative-QTOF	splash10-056r-0000390000-fca6de4784905af47efe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isophysalin G 40V, Negative-QTOF	splash10-0k92-0201930000-b341187949bbe7594756	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

FDB019327

KNApSAcK ID

Not Available

Chemspider ID

35014862

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74336861

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 ]
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Showing metabocard for Isophysalin G (HMDB0039698)

MOL for HMDB0039698 (Isophysalin G)

3D MOL for HMDB0039698 (Isophysalin G)

3D SDF for HMDB0039698 (Isophysalin G)

3D-SDF for HMDB0039698 (Isophysalin G)

PDB for HMDB0039698 (Isophysalin G)

3D PDB for HMDB0039698 (Isophysalin G)

SMILES for HMDB0039698 (Isophysalin G)

INCHI for HMDB0039698 (Isophysalin G)

Structure for HMDB0039698 (Isophysalin G)

3D Structure for HMDB0039698 (Isophysalin G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra