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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:33:25 UTC

Update Date

2021-09-23 06:33:25 UTC

HMDB ID

HMDB0302098

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kuguacin C

Description

Kuguacin c is a member of the class of compounds known as oxosteroids. Oxosteroids are steroid derivatives carrying a C=O group attached to steroid skeleton. Kuguacin c is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Kuguacin c can be found in bitter gourd, which makes kuguacin c a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212232D          

 33 36  0  0  0  0            999 V2000
   -3.2411   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.3259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2411   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8121   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END

HMDB0302098
     RDKit          3D
Kuguacin C
 72 75  0  0  0  0  0  0  0  0999 V2000
    7.0369   -0.8304   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241212232D          

 33 36  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0302098

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-16(14-17(2)28)18-10-11-27(7)23-21(29)15-20-19(8-9-22(30)24(20,3)4)25(23,5)12-13-26(18,27)6/h15-16,18-19,22-23,30H,8-14H2,1-7H3/t16-,18-,19-,22+,23-,25+,26-,27+/m1/s1

> <INCHI_KEY>
IYPOYTOMWGNYHY-QOYGTXLBSA-N

> <FORMULA>
C27H42O3

> <MOLECULAR_WEIGHT>
414.6206

> <EXACT_MASS>
414.31339521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.12877775726139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,10R,11S,14R,15R)-5-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-4-oxopentan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.981063096333333

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.476152306775376

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.250958102462274

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8409134525828937

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
121.47019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,10R,11S,14R,15R)-5-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-4-oxopentan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302098
     RDKit          3D
Kuguacin C
 72 75  0  0  0  0  0  0  0  0999 V2000
    7.0369   -0.8304   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -1.5841    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -2.7579    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.8915    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -0.8719   -0.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3510   -2.3002   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.1455    0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9956    1.2964    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    2.1823    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    1.1275    0.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5611    0.5926    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    1.6429   -0.3038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4358    2.1036    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    3.2663    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    1.1645    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    0.2879    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    0.1981   -0.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8265    0.6812   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970   -0.3520   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813   -0.4794    0.2328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8567    0.6423    0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -0.6978    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513   -0.5986    2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -2.0839    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    0.8068   -1.2619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7427    1.7026   -2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -0.2769   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -0.9127   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    0.1467   -0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0097    0.8376   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -0.7830   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918    0.2071   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -1.3307   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    0.1957    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -1.4183    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -0.4053   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -2.5626   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -2.9685   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -2.5244   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -0.7218    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.3584    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    1.6366    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    2.7320   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    2.8516    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.4405    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    1.2342    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    0.7506    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    2.6123   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    1.2486    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -0.9118   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    1.6374   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.6763   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382    0.0466   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -1.2822   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -1.3665    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    0.3840    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -0.5683    3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713   -1.5457    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530    0.2230    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8045    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -2.0476    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -2.4917   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    1.0530   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    2.3316   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    2.3199   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.0956   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -1.1116   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.5287   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -1.6260   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    1.6222   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    0.0371   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    1.2893   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 17 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29  7  1  0
 29 10  1  0
 25 12  1  0
 22 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  6
 15 49  1  0
 17 50  1  6
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  6
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  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      -6.050  -0.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.384  -0.935   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.384  -2.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.050  -3.245   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.716  -2.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.716  -0.935   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.383  -3.245   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.049  -2.475   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.049  -0.935   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.383  -0.165   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.383   1.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.049   2.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.715   1.375   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.715  -0.165   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.749   1.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.749  -0.641   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.654   0.605   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.717  -3.245   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.050  -4.785   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.139  -4.334   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      -6.050  -1.705   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0      -0.715  -3.245   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      -2.049   0.605   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -4.716   0.605   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.317   2.863   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.055  -1.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.225   3.315   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.732   3.636   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.195   4.460   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       2.289   1.851   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       3.762   2.491   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.268   2.811   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.286   1.026   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   19   20                                             
CONECT    5    4    7    6                                                  
CONECT    6    1    5   10   21                                             
CONECT    7    5    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   14   10   23                                             
CONECT   10    6    9   11   24                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   25                                             
CONECT   14    9   16   13   26                                             
CONECT   15   13   17   27   30                                             
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    6                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15   28   29                                                  
CONECT   28   27   31                                                       
CONECT   29   27                                                            
CONECT   30   15                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0302098
HETATM    1  C1  UNL     1       7.037  -0.830  -0.828  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.097  -1.584   0.054  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.323  -2.758   0.256  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.939  -0.892   0.645  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.751  -0.872  -0.297  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.351  -2.300  -0.592  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.580  -0.145   0.330  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.996   1.296   0.686  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.809   2.182   0.379  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.689   1.127   0.282  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.561   0.593   1.689  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.553   1.643  -0.304  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.436   2.104   0.830  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.350   3.266   1.300  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.420   1.164   1.396  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.939   0.288   0.613  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.589   0.198  -0.802  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.827   0.681  -1.550  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.897  -0.352  -1.226  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.181  -0.479   0.233  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.857   0.642   0.689  1.00  0.00           O  
HETATM   22  C19 UNL     1      -3.939  -0.698   1.081  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.251  -0.599   2.525  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.373  -2.084   0.772  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.307   0.807  -1.262  1.00  0.00           C  
HETATM   26  C23 UNL     1      -1.743   1.703  -2.453  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.488  -0.277  -1.927  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.542  -0.913  -1.006  1.00  0.00           C  
HETATM   29  C26 UNL     1       1.471   0.147  -0.602  1.00  0.00           C  
HETATM   30  C27 UNL     1       2.010   0.838  -1.826  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.585  -0.783  -1.860  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.092   0.207  -0.432  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.016  -1.331  -0.849  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.171   0.196   0.844  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.676  -1.418   1.580  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.010  -0.405  -1.263  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.408  -2.563  -0.020  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.110  -2.968  -0.136  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.272  -2.524  -1.672  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.263  -0.722   1.198  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.321   1.358   1.750  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.861   1.637   0.096  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.911   2.732  -0.560  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.548   2.852   1.232  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.231  -0.440   1.759  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.175   1.234   2.255  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.497   0.751   2.305  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.267   2.612  -0.820  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.668   1.249   2.452  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.548  -0.912  -1.119  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.212   1.637  -1.219  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.715   0.676  -2.642  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.838   0.047  -1.702  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.653  -1.282  -1.740  1.00  0.00           H  
HETATM   55  H25 UNL     1      -5.825  -1.366   0.373  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.728   0.384   1.103  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.313  -0.568   3.117  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.771  -1.546   2.834  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.953   0.223   2.781  1.00  0.00           H  
HETATM   60  H30 UNL     1      -3.626  -2.804   1.599  1.00  0.00           H  
HETATM   61  H31 UNL     1      -2.264  -2.048   0.737  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.817  -2.492  -0.169  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.862   1.053  -3.341  1.00  0.00           H  
HETATM   64  H34 UNL     1      -0.837   2.332  -2.699  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.605   2.320  -2.206  1.00  0.00           H  
HETATM   66  H36 UNL     1       0.077   0.096  -2.806  1.00  0.00           H  
HETATM   67  H37 UNL     1      -1.117  -1.112  -2.301  1.00  0.00           H  
HETATM   68  H38 UNL     1       0.098  -1.529  -0.230  1.00  0.00           H  
HETATM   69  H39 UNL     1       1.090  -1.626  -1.699  1.00  0.00           H  
HETATM   70  H40 UNL     1       1.374   1.622  -2.230  1.00  0.00           H  
HETATM   71  H41 UNL     1       2.173   0.037  -2.607  1.00  0.00           H  
HETATM   72  H42 UNL     1       3.002   1.289  -1.657  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5   34   35
CONECT    5    6    7   36
CONECT    6   37   38   39
CONECT    7    8   29   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   12   29
CONECT   11   45   46   47
CONECT   12   13   25   48
CONECT   13   14   14   15
CONECT   15   16   16   49
CONECT   16   17   22
CONECT   17   18   25   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21   22   55
CONECT   21   56
CONECT   22   23   24
CONECT   23   57   58   59
CONECT   24   60   61   62
CONECT   25   26   27
CONECT   26   63   64   65
CONECT   27   28   66   67
CONECT   28   29   68   69
CONECT   29   30
CONECT   30   70   71   72
END

HMDB0302098
     RDKit          3D
Kuguacin C
 72 75  0  0  0  0  0  0  0  0999 V2000
    7.0369   -0.8304   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -1.5841    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -2.7579    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.8915    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -0.8719   -0.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3510   -2.3002   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.1455    0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9956    1.2964    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    2.1823    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    1.1275    0.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5611    0.5926    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    1.6429   -0.3038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4358    2.1036    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    3.2663    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    1.1645    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    0.2879    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    0.1981   -0.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8265    0.6812   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970   -0.3520   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813   -0.4794    0.2328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8567    0.6423    0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -0.6978    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513   -0.5986    2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -2.0839    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    0.8068   -1.2619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7427    1.7026   -2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -0.2769   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -0.9127   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    0.1467   -0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0097    0.8376   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -0.7830   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918    0.2071   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -1.3307   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    0.1957    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -1.4183    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -0.4053   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -2.5626   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -2.9685   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -2.5244   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -0.7218    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.3584    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    1.6366    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    2.7320   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    2.8516    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.4405    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    1.2342    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    0.7506    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    2.6123   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    1.2486    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -0.9118   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    1.6374   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.6763   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382    0.0466   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -1.2822   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -1.3665    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    0.3840    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -0.5683    3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713   -1.5457    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530    0.2230    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8045    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -2.0476    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -2.4917   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    1.0530   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    2.3316   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    2.3199   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.0956   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -1.1116   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.5287   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -1.6260   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    1.6222   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    0.0371   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    1.2893   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 17 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29  7  1  0
 29 10  1  0
 25 12  1  0
 22 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  6
 15 49  1  0
 17 50  1  6
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  6
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₃

Average Molecular Weight

414.6206

Monoisotopic Molecular Weight

414.31339521

IUPAC Name

(1S,2S,5S,10R,11S,14R,15R)-5-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-4-oxopentan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

Traditional Name

(1S,2S,5S,10R,11S,14R,15R)-5-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-4-oxopentan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CC(C)=O

InChI Identifier

InChI=1S/C27H42O3/c1-16(14-17(2)28)18-10-11-27(7)23-21(29)15-20-19(8-9-22(30)24(20,3)4)25(23,5)12-13-26(18,27)6/h15-16,18-19,22-23,30H,8-14H2,1-7H3/t16-,18-,19-,22+,23-,25+,26-,27+/m1/s1

InChI Key

IYPOYTOMWGNYHY-QOYGTXLBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

23-oxosteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
7-oxosteroid
14-alpha-methylsteroid
Delta-5-steroid
Cyclohexenone
Cyclic alcohol
Ketone
Secondary alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Bitter gourd (FooDB: FOOD00115)

Process

Not Available

Role

Not Available

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
logP	5.08	ALOGPS
logP	4.98	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	19.25	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	121.47 m³·mol⁻¹	ChemAxon
Polarizability	49.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
AllCCS	[M+H]+	203.545	32859911
AllCCS	[M+H-H2O]+	201.503	32859911
AllCCS	[M+Na]+	205.96	32859911
AllCCS	[M+NH4]+	205.423	32859911
AllCCS	[M-H]-	207.025	32859911
AllCCS	[M+Na-2H]-	208.71	32859911
AllCCS	[M+HCOO]-	210.715	32859911
DeepCCS	[M-2H]-	244.619	30932474
DeepCCS	[M+Na]+	218.867	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kuguacin C,2TMS,isomer #1	CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C	3263.0	Semi standard non polar	33892256
Kuguacin C,2TMS,isomer #1	CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C	3220.9	Standard non polar	33892256
Kuguacin C,2TMS,isomer #1	CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C	3323.0	Standard polar	33892256
Kuguacin C,2TMS,isomer #2	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3429.1	Semi standard non polar	33892256
Kuguacin C,2TMS,isomer #2	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3336.0	Standard non polar	33892256
Kuguacin C,2TMS,isomer #2	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3305.8	Standard polar	33892256
Kuguacin C,2TMS,isomer #3	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3350.8	Semi standard non polar	33892256
Kuguacin C,2TMS,isomer #3	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3297.4	Standard non polar	33892256
Kuguacin C,2TMS,isomer #3	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3350.5	Standard polar	33892256
Kuguacin C,2TMS,isomer #4	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3371.3	Semi standard non polar	33892256
Kuguacin C,2TMS,isomer #4	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3301.5	Standard non polar	33892256
Kuguacin C,2TMS,isomer #4	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3407.3	Standard polar	33892256
Kuguacin C,2TMS,isomer #5	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3299.3	Semi standard non polar	33892256
Kuguacin C,2TMS,isomer #5	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3277.2	Standard non polar	33892256
Kuguacin C,2TMS,isomer #5	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3450.0	Standard polar	33892256
Kuguacin C,3TMS,isomer #1	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3258.0	Semi standard non polar	33892256
Kuguacin C,3TMS,isomer #1	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3315.5	Standard non polar	33892256
Kuguacin C,3TMS,isomer #1	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3350.7	Standard polar	33892256
Kuguacin C,3TMS,isomer #2	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3179.6	Semi standard non polar	33892256
Kuguacin C,3TMS,isomer #2	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3294.7	Standard non polar	33892256
Kuguacin C,3TMS,isomer #2	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C	3391.2	Standard polar	33892256
Kuguacin C,2TBDMS,isomer #1	CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C	3751.4	Semi standard non polar	33892256
Kuguacin C,2TBDMS,isomer #1	CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C	3720.0	Standard non polar	33892256
Kuguacin C,2TBDMS,isomer #1	CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C	3559.6	Standard polar	33892256
Kuguacin C,2TBDMS,isomer #2	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3862.6	Semi standard non polar	33892256
Kuguacin C,2TBDMS,isomer #2	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3830.2	Standard non polar	33892256
Kuguacin C,2TBDMS,isomer #2	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3536.1	Standard polar	33892256
Kuguacin C,2TBDMS,isomer #3	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3793.0	Semi standard non polar	33892256
Kuguacin C,2TBDMS,isomer #3	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3764.7	Standard non polar	33892256
Kuguacin C,2TBDMS,isomer #3	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3578.8	Standard polar	33892256
Kuguacin C,2TBDMS,isomer #4	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3834.0	Semi standard non polar	33892256
Kuguacin C,2TBDMS,isomer #4	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3811.0	Standard non polar	33892256
Kuguacin C,2TBDMS,isomer #4	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3638.3	Standard polar	33892256
Kuguacin C,2TBDMS,isomer #5	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3775.5	Semi standard non polar	33892256
Kuguacin C,2TBDMS,isomer #5	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3762.2	Standard non polar	33892256
Kuguacin C,2TBDMS,isomer #5	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3674.6	Standard polar	33892256
Kuguacin C,3TBDMS,isomer #1	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3974.0	Semi standard non polar	33892256
Kuguacin C,3TBDMS,isomer #1	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	4027.2	Standard non polar	33892256
Kuguacin C,3TBDMS,isomer #1	CC(=C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3629.8	Standard polar	33892256
Kuguacin C,3TBDMS,isomer #2	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3886.0	Semi standard non polar	33892256
Kuguacin C,3TBDMS,isomer #2	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3972.0	Standard non polar	33892256
Kuguacin C,3TBDMS,isomer #2	C=C(C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)C4(C)C)[C@]3(C)CC[C@]12C)O[Si](C)(C)C(C)(C)C	3672.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 10V, Positive-QTOF	splash10-00kb-0009200000-dfc78c79398b47e569e3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 20V, Positive-QTOF	splash10-004j-0009000000-15c1253cd9a23d8517b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 40V, Positive-QTOF	splash10-000i-3439000000-60350d0ff31c2f73c2b6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 10V, Negative-QTOF	splash10-03di-0004900000-0aa4e140445d424bf604	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 20V, Negative-QTOF	splash10-03dj-4009800000-d50fda656e78d7d63413	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 40V, Negative-QTOF	splash10-0a4j-7019000000-4062633e061d1646cf1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 10V, Negative-QTOF	splash10-03di-0000900000-503813b97b94c46a2da1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 20V, Negative-QTOF	splash10-03di-0004900000-f5076f828e8511ed387f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 40V, Negative-QTOF	splash10-08fr-4009500000-1baf2f1ae9d468e9dd39	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 10V, Positive-QTOF	splash10-0aor-2009100000-af34f5ec734b74e2a42b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 20V, Positive-QTOF	splash10-08ic-2019000000-6a3a7b12fb5b15330996	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin C 40V, Positive-QTOF	splash10-05pn-9421000000-8ea40204ed63f4dd13b7	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001854

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24814304

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

Not Available

Showing metabocard for Kuguacin C (HMDB0302098)

MOL for HMDB0302098 (Kuguacin C)

3D MOL for HMDB0302098 (Kuguacin C)

3D SDF for HMDB0302098 (Kuguacin C)

3D-SDF for HMDB0302098 (Kuguacin C)

PDB for HMDB0302098 (Kuguacin C)

3D PDB for HMDB0302098 (Kuguacin C)

SMILES for HMDB0302098 (Kuguacin C)

INCHI for HMDB0302098 (Kuguacin C)

Structure for HMDB0302098 (Kuguacin C)

3D Structure for HMDB0302098 (Kuguacin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra