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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:21:04 UTC

Update Date

2022-03-07 02:56:21 UTC

HMDB ID

HMDB0039813

Secondary Accession Numbers

HMDB39813

Metabolite Identification

Common Name

Cyclocalopin D

Description

Cyclocalopin D belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Cyclocalopin D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyclocalopin D has been detected, but not quantified in, mushrooms. This could make cyclocalopin D a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061311252D          

 36 40  0  0  0  0            999 V2000
    1.8160    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2077   -0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    1.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2477    2.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    1.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -1.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -0.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    0.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    1.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
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 17 10  2  0  0  0  0
 18 13  1  0  0  0  0
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 21 16  1  0  0  0  0
 22  3  1  0  0  0  0
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 34 17  1  0  0  0  0
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 35 11  1  0  0  0  0
 35 22  1  0  0  0  0
 36 18  1  0  0  0  0
 36 22  1  0  0  0  0
M  END

HMDB0039813
     RDKit          3D
Cyclocalopin D
 68 72  0  0  0  0  0  0  0  0999 V2000
    0.5419    6.1867    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    5.0095    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5545   -1.0462   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8248   -2.1356    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.2364    2.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430   -0.8607   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -2.0811   -0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.2474   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    0.1186   -2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.1388   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.0935   -2.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.4546   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2918   -1.2889   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    6.6218    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 20  1  0
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 36 68  1  0
M  END


  Mrv0541 05061311252D          

 36 40  0  0  0  0            999 V2000
    1.8160    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039813

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC(=O)C2OC3(C)OC4CC3(C12)C(O)C(OC1OC(CO)C(O)C(O)C1O)=C4COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O13/c1-8-6-32-20(30)18-13(8)23-4-11(35-22(23,3)36-18)10(7-31-9(2)25)17(19(23)29)34-21-16(28)15(27)14(26)12(5-24)33-21/h8,11-16,18-19,21,24,26-29H,4-7H2,1-3H3

> <INCHI_KEY>
PDSOUSYYTLHECG-UHFFFAOYSA-N

> <FORMULA>
C23H32O13

> <MOLECULAR_WEIGHT>
516.4924

> <EXACT_MASS>
516.18429111

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
49.835720106732495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14-hydroxy-3,9-dimethyl-6-oxo-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,8,10-trioxatetracyclo[9.3.1.0¹,⁹.0²,⁷]pentadec-12-en-12-yl)methyl acetate

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-2.9548130159999992

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.960061625228505

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.163731432091902

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810921617898405

> <JCHEM_POLAR_SURFACE_AREA>
190.66999999999996

> <JCHEM_REFRACTIVITY>
115.28359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14-hydroxy-3,9-dimethyl-6-oxo-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,8,10-trioxatetracyclo[9.3.1.0¹,⁹.0²,⁷]pentadec-12-en-12-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039813
     RDKit          3D
Cyclocalopin D
 68 72  0  0  0  0  0  0  0  0999 V2000
    0.5419    6.1867    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    5.0095    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269    5.1524    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    3.7446    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    2.6027    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    1.3453    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.4666   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.3714   -1.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    0.1486   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -1.0462   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.9752    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -2.1356    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.2364    2.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430   -0.8607   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -2.0811   -0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.2474   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    0.1186   -2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.1388   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.0935   -2.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.4546   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -1.7226   -1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.3587    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.3839    1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    1.0898    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    1.7356    1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.9882    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.6981   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    0.8118    0.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -0.5214    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -0.8766    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -0.0486    2.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -2.1166    2.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -2.8938    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -2.6668    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -3.5866   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -1.2889   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    6.6218    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    5.8716   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    6.9811   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.6995   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    2.6901    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    0.9481   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -0.0496    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201   -3.0990    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438   -1.9852    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -2.6752    3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7847   -0.5811    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124   -1.9075   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    1.2288   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -0.4943   -3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    0.9887   -2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -1.7727   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -0.1766   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.9855   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.4941    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -1.0708    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    1.3677    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    1.1470   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    2.6977   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    1.8498   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -0.6965   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -3.9704    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -2.8673    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -3.0173    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -3.4166   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -4.6292   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -3.3732   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -1.3378   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 24  6  1  0
 36 29  1  0
 18  9  1  0
 26 22  1  0
 36 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 29 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
 36 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       3.390   2.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.723  -2.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.725  -3.958   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.458  -1.119   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.072   0.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.500   1.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.010  -0.112   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.963   0.946   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.256  -2.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.477  -0.254   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.798  -1.719   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.136   1.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.273  -0.431   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.727   3.059   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.792   4.283   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.265   4.084   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.555   1.041   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.121  -1.717   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.050   0.776   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.658  -1.625   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.673   2.662   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.721  -2.418   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.731  -0.763   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.599   0.613   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.146  -4.025   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.255   3.258   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.383   5.704   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.329   5.307   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.553   2.159   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.506  -2.911   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.900  -1.369   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.348  -0.248   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.609   1.439   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.146   2.463   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.186  -2.988   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.173  -2.949   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   22                                                            
CONECT    4   11   23                                                       
CONECT    5   12   24                                                       
CONECT    6    8   32                                                       
CONECT    7   10   31                                                       
CONECT    8    1    6   13                                                  
CONECT    9    2   25   31                                                  
CONECT   10    7   11   17                                                  
CONECT   11    4   10   35                                                  
CONECT   12    5   14   33                                                  
CONECT   13    8   18   23                                                  
CONECT   14   12   15   26                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   21   28                                                  
CONECT   17   10   19   34                                                  
CONECT   18   13   20   36                                                  
CONECT   19   17   23   29                                                  
CONECT   20   18   30   32                                                  
CONECT   21   16   33   34                                                  
CONECT   22    3   23   35   36                                             
CONECT   23    4   13   19   22                                             
CONECT   24    5                                                            
CONECT   25    9                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31    7    9                                                       
CONECT   32    6   20                                                       
CONECT   33   12   21                                                       
CONECT   34   17   21                                                       
CONECT   35   11   22                                                       
CONECT   36   18   22                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0039813
HETATM    1  C1  UNL     1       0.542   6.187   0.145  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.381   5.010   0.127  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.627   5.152   0.075  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.187   3.745   0.171  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.670   2.603   0.156  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.102   1.345   0.208  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.002   0.467  -0.770  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.152   0.371  -1.503  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.428   0.149  -0.979  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.555  -1.046  -0.276  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.699  -0.975   0.514  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.825  -2.136   1.443  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.749  -2.236   2.326  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.943  -0.861  -0.316  1.00  0.00           C  
HETATM   15  O6  UNL     1      -5.299  -2.081  -0.896  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.848   0.247  -1.349  1.00  0.00           C  
HETATM   17  O7  UNL     1      -5.870   0.119  -2.271  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.496   0.139  -2.052  1.00  0.00           C  
HETATM   19  O8  UNL     1      -3.472  -1.094  -2.729  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.148  -0.455  -1.108  1.00  0.00           C  
HETATM   21  O9  UNL     1       0.633  -1.723  -1.194  1.00  0.00           O  
HETATM   22  C13 UNL     1       2.142  -0.359   0.013  1.00  0.00           C  
HETATM   23  C14 UNL     1       1.441  -0.384   1.348  1.00  0.00           C  
HETATM   24  C15 UNL     1       0.989   1.090   1.367  1.00  0.00           C  
HETATM   25  O10 UNL     1       2.189   1.736   1.073  1.00  0.00           O  
HETATM   26  C16 UNL     1       2.812   0.988   0.080  1.00  0.00           C  
HETATM   27  C17 UNL     1       2.811   1.698  -1.253  1.00  0.00           C  
HETATM   28  O11 UNL     1       4.122   0.812   0.458  1.00  0.00           O  
HETATM   29  C18 UNL     1       4.407  -0.521   0.548  1.00  0.00           C  
HETATM   30  C19 UNL     1       4.662  -0.877   1.941  1.00  0.00           C  
HETATM   31  O12 UNL     1       5.186  -0.049   2.741  1.00  0.00           O  
HETATM   32  O13 UNL     1       4.337  -2.117   2.406  1.00  0.00           O  
HETATM   33  C20 UNL     1       3.328  -2.894   1.845  1.00  0.00           C  
HETATM   34  C21 UNL     1       3.107  -2.667   0.377  1.00  0.00           C  
HETATM   35  C22 UNL     1       4.021  -3.587  -0.446  1.00  0.00           C  
HETATM   36  C23 UNL     1       3.292  -1.289  -0.100  1.00  0.00           C  
HETATM   37  H1  UNL     1       0.622   6.622   1.159  1.00  0.00           H  
HETATM   38  H2  UNL     1       1.560   5.872  -0.179  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.178   6.981  -0.539  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.225   2.700  -0.824  1.00  0.00           H  
HETATM   41  H5  UNL     1      -1.350   2.690   1.017  1.00  0.00           H  
HETATM   42  H6  UNL     1      -2.752   0.948  -0.249  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.634  -0.050   1.144  1.00  0.00           H  
HETATM   44  H8  UNL     1      -3.920  -3.099   0.891  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.744  -1.985   2.050  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.093  -2.675   3.145  1.00  0.00           H  
HETATM   47  H11 UNL     1      -5.785  -0.581   0.382  1.00  0.00           H  
HETATM   48  H12 UNL     1      -6.112  -1.908  -1.441  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.943   1.229  -0.866  1.00  0.00           H  
HETATM   50  H14 UNL     1      -5.656  -0.494  -3.019  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.388   0.989  -2.753  1.00  0.00           H  
HETATM   52  H16 UNL     1      -3.262  -1.773  -2.017  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.600  -0.177  -2.063  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.014  -1.986  -0.494  1.00  0.00           H  
HETATM   55  H19 UNL     1       2.129  -0.494   2.190  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.603  -1.071   1.407  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.568   1.368   2.329  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.509   1.147  -1.928  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.269   2.698  -1.105  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.825   1.850  -1.682  1.00  0.00           H  
HETATM   61  H25 UNL     1       5.365  -0.697  -0.020  1.00  0.00           H  
HETATM   62  H26 UNL     1       3.660  -3.970   1.944  1.00  0.00           H  
HETATM   63  H27 UNL     1       2.367  -2.867   2.435  1.00  0.00           H  
HETATM   64  H28 UNL     1       2.077  -3.017   0.148  1.00  0.00           H  
HETATM   65  H29 UNL     1       5.075  -3.417  -0.215  1.00  0.00           H  
HETATM   66  H30 UNL     1       3.681  -4.629  -0.259  1.00  0.00           H  
HETATM   67  H31 UNL     1       3.759  -3.373  -1.514  1.00  0.00           H  
HETATM   68  H32 UNL     1       3.554  -1.338  -1.200  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   40   41
CONECT    6    7    7   24
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   42
CONECT   10   11
CONECT   11   12   14   43
CONECT   12   13   44   45
CONECT   13   46
CONECT   14   15   16   47
CONECT   15   48
CONECT   16   17   18   49
CONECT   17   50
CONECT   18   19   51
CONECT   19   52
CONECT   20   21   22   53
CONECT   21   54
CONECT   22   23   26   36
CONECT   23   24   55   56
CONECT   24   25   57
CONECT   25   26
CONECT   26   27   28
CONECT   27   58   59   60
CONECT   28   29
CONECT   29   30   36   61
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   62   63
CONECT   34   35   36   64
CONECT   35   65   66   67
CONECT   36   68
END

HMDB0039813
     RDKit          3D
Cyclocalopin D
 68 72  0  0  0  0  0  0  0  0999 V2000
    0.5419    6.1867    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    5.0095    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269    5.1524    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    3.7446    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    2.6027    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    1.3453    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.4666   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.3714   -1.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    0.1486   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -1.0462   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.9752    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -2.1356    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.2364    2.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430   -0.8607   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -2.0811   -0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.2474   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    0.1186   -2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.1388   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.0935   -2.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.4546   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -1.7226   -1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.3587    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.3839    1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    1.0898    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    1.7356    1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.9882    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.6981   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    0.8118    0.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -0.5214    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -0.8766    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -0.0486    2.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -2.1166    2.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -2.8938    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -2.6668    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -3.5866   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -1.2889   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    6.6218    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    5.8716   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    6.9811   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.6995   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    2.6901    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    0.9481   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -0.0496    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201   -3.0990    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438   -1.9852    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -2.6752    3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7847   -0.5811    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124   -1.9075   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    1.2288   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -0.4943   -3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    0.9887   -2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -1.7727   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -0.1766   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.9855   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.4941    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -1.0708    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    1.3677    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    1.1470   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    2.6977   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    1.8498   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -0.6965   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -3.9704    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -2.8673    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -3.0173    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -3.4166   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -4.6292   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -3.3732   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -1.3378   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 24  6  1  0
 36 29  1  0
 18  9  1  0
 26 22  1  0
 36 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 29 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
 36 68  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(14-Hydroxy-3,9-dimethyl-6-oxo-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,8,10-trioxatetracyclo[9.3.1.0¹,⁹.0²,⁷]pentadec-12-en-12-yl)methyl acetic acid	Generator

Chemical Formula

C₂₃H₃₂O₁₃

Average Molecular Weight

516.4924

Monoisotopic Molecular Weight

516.18429111

IUPAC Name

(14-hydroxy-3,9-dimethyl-6-oxo-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,8,10-trioxatetracyclo[9.3.1.0¹,⁹.0²,⁷]pentadec-12-en-12-yl)methyl acetate

Traditional Name

(14-hydroxy-3,9-dimethyl-6-oxo-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,8,10-trioxatetracyclo[9.3.1.0¹,⁹.0²,⁷]pentadec-12-en-12-yl)methyl acetate

CAS Registry Number

Not Available

SMILES

CC1COC(=O)C2OC3(C)OC4CC3(C12)C(O)C(OC1OC(CO)C(O)C(O)C1O)=C4COC(C)=O

InChI Identifier

InChI=1S/C23H32O13/c1-8-6-32-20(30)18-13(8)23-4-11(35-22(23,3)36-18)10(7-31-9(2)25)17(19(23)29)34-21-16(28)15(27)14(26)12(5-24)33-21/h8,11-16,18-19,21,24,26-29H,4-7H2,1-3H3

InChI Key

PDSOUSYYTLHECG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Furopyran
Furofuran
Ketal
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Pyran
Tetrahydrofuran
Furan
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039813)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039813)

Source

Endogenous

Endogenous (HMDB: HMDB0039813)

Plant

Plant (HMDB: HMDB0039813)

Exogenous

Food

Food (HMDB: HMDB0039813)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039813)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039813)

Nutrient

Nutrient (HMDB: HMDB0039813)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039813)

Emulsifier (HMDB: HMDB0039813)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	110 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	15.6 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.28 m³·mol⁻¹	ChemAxon
Polarizability	49.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	216.649	31661259
DarkChem	[M-H]-	208.074	31661259
DeepCCS	[M-2H]-	258.648	30932474
DeepCCS	[M+Na]+	234.213	30932474
AllCCS	[M+H]+	215.0	32859911
AllCCS	[M+H-H2O]+	213.4	32859911
AllCCS	[M+NH4]+	216.4	32859911
AllCCS	[M+Na]+	216.8	32859911
AllCCS	[M-H]-	215.4	32859911
AllCCS	[M+Na-2H]-	216.2	32859911
AllCCS	[M+HCOO]-	217.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclocalopin D,1TMS,isomer #1	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3671.6	Semi standard non polar	33892256
Cyclocalopin D,1TMS,isomer #2	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3649.9	Semi standard non polar	33892256
Cyclocalopin D,1TMS,isomer #3	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3660.9	Semi standard non polar	33892256
Cyclocalopin D,1TMS,isomer #4	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3655.5	Semi standard non polar	33892256
Cyclocalopin D,1TMS,isomer #5	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3653.8	Semi standard non polar	33892256
Cyclocalopin D,2TMS,isomer #1	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3603.4	Semi standard non polar	33892256
Cyclocalopin D,2TMS,isomer #10	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3621.1	Semi standard non polar	33892256
Cyclocalopin D,2TMS,isomer #2	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3622.8	Semi standard non polar	33892256
Cyclocalopin D,2TMS,isomer #3	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3621.6	Semi standard non polar	33892256
Cyclocalopin D,2TMS,isomer #4	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3616.6	Semi standard non polar	33892256
Cyclocalopin D,2TMS,isomer #5	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3610.5	Semi standard non polar	33892256
Cyclocalopin D,2TMS,isomer #6	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3610.3	Semi standard non polar	33892256
Cyclocalopin D,2TMS,isomer #7	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3609.3	Semi standard non polar	33892256
Cyclocalopin D,2TMS,isomer #8	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3615.8	Semi standard non polar	33892256
Cyclocalopin D,2TMS,isomer #9	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3612.1	Semi standard non polar	33892256
Cyclocalopin D,3TMS,isomer #1	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3561.3	Semi standard non polar	33892256
Cyclocalopin D,3TMS,isomer #10	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3583.9	Semi standard non polar	33892256
Cyclocalopin D,3TMS,isomer #2	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3560.6	Semi standard non polar	33892256
Cyclocalopin D,3TMS,isomer #3	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3559.4	Semi standard non polar	33892256
Cyclocalopin D,3TMS,isomer #4	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3571.1	Semi standard non polar	33892256
Cyclocalopin D,3TMS,isomer #5	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3576.9	Semi standard non polar	33892256
Cyclocalopin D,3TMS,isomer #6	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3575.1	Semi standard non polar	33892256
Cyclocalopin D,3TMS,isomer #7	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3584.7	Semi standard non polar	33892256
Cyclocalopin D,3TMS,isomer #8	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3590.2	Semi standard non polar	33892256
Cyclocalopin D,3TMS,isomer #9	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3579.7	Semi standard non polar	33892256
Cyclocalopin D,4TMS,isomer #1	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3514.9	Semi standard non polar	33892256
Cyclocalopin D,4TMS,isomer #2	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3524.4	Semi standard non polar	33892256
Cyclocalopin D,4TMS,isomer #3	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3512.6	Semi standard non polar	33892256
Cyclocalopin D,4TMS,isomer #4	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3512.7	Semi standard non polar	33892256
Cyclocalopin D,4TMS,isomer #5	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3554.7	Semi standard non polar	33892256
Cyclocalopin D,5TMS,isomer #1	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3482.2	Semi standard non polar	33892256
Cyclocalopin D,1TBDMS,isomer #1	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3868.8	Semi standard non polar	33892256
Cyclocalopin D,1TBDMS,isomer #2	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3837.4	Semi standard non polar	33892256
Cyclocalopin D,1TBDMS,isomer #3	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3873.3	Semi standard non polar	33892256
Cyclocalopin D,1TBDMS,isomer #4	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3872.9	Semi standard non polar	33892256
Cyclocalopin D,1TBDMS,isomer #5	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	3855.0	Semi standard non polar	33892256
Cyclocalopin D,2TBDMS,isomer #1	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4010.3	Semi standard non polar	33892256
Cyclocalopin D,2TBDMS,isomer #10	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4039.2	Semi standard non polar	33892256
Cyclocalopin D,2TBDMS,isomer #2	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4038.8	Semi standard non polar	33892256
Cyclocalopin D,2TBDMS,isomer #3	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4045.3	Semi standard non polar	33892256
Cyclocalopin D,2TBDMS,isomer #4	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4019.8	Semi standard non polar	33892256
Cyclocalopin D,2TBDMS,isomer #5	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4011.6	Semi standard non polar	33892256
Cyclocalopin D,2TBDMS,isomer #6	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4042.3	Semi standard non polar	33892256
Cyclocalopin D,2TBDMS,isomer #7	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4009.1	Semi standard non polar	33892256
Cyclocalopin D,2TBDMS,isomer #8	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4032.8	Semi standard non polar	33892256
Cyclocalopin D,2TBDMS,isomer #9	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4030.9	Semi standard non polar	33892256
Cyclocalopin D,3TBDMS,isomer #1	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4164.1	Semi standard non polar	33892256
Cyclocalopin D,3TBDMS,isomer #10	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4168.1	Semi standard non polar	33892256
Cyclocalopin D,3TBDMS,isomer #2	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4197.5	Semi standard non polar	33892256
Cyclocalopin D,3TBDMS,isomer #3	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4163.4	Semi standard non polar	33892256
Cyclocalopin D,3TBDMS,isomer #4	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4168.9	Semi standard non polar	33892256
Cyclocalopin D,3TBDMS,isomer #5	CC(=O)OCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4169.5	Semi standard non polar	33892256
Cyclocalopin D,3TBDMS,isomer #6	CC(=O)OCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4176.9	Semi standard non polar	33892256
Cyclocalopin D,3TBDMS,isomer #7	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4197.2	Semi standard non polar	33892256
Cyclocalopin D,3TBDMS,isomer #8	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4202.7	Semi standard non polar	33892256
Cyclocalopin D,3TBDMS,isomer #9	CC(=O)OCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C23CC1OC2(C)OC1C(=O)OCC(C)C13	4198.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocalopin D GC-MS (Non-derivatized) - 70eV, Positive	splash10-06y2-5400900000-d8b51085ea2ba9779a14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocalopin D GC-MS (2 TMS) - 70eV, Positive	splash10-000e-4221009000-28e165fcc05c432ea3e7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocalopin D GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocalopin D GC-MS ("Cyclocalopin D,3TBDMS,#6" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Cyclocalopin D 10V, Positive-QTOF	splash10-0a4j-0229630000-f5b4e92b1d4ef3ca7239	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin D 20V, Positive-QTOF	splash10-0a4j-0249100000-37985f5717807d00d1d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin D 40V, Positive-QTOF	splash10-000g-1494000000-5a3e5eb6e7f4c3c3ef04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin D 10V, Negative-QTOF	splash10-0lkc-6305950000-e8d542744b03f9f1cef2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin D 20V, Negative-QTOF	splash10-0pbc-8229200000-baaab6c868b99f0b6c60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin D 40V, Negative-QTOF	splash10-0ktf-8179000000-b08de8b4dcade98d6c61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin D 10V, Negative-QTOF	splash10-0aor-1000890000-e85d7541e8cc11c92dd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin D 20V, Negative-QTOF	splash10-0a4i-9000000000-5cbb992507497e28506e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin D 40V, Negative-QTOF	splash10-0a4l-9010000000-6ccc1206c6b222e64af1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin D 10V, Positive-QTOF	splash10-066r-0014390000-6472e5687c7f84773537	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin D 20V, Positive-QTOF	splash10-052f-0196110000-339ba6daffb834729364	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin D 40V, Positive-QTOF	splash10-066u-9308210000-fcddafd936240d9dae5f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB019463

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

85315209

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cyclocalopin D (HMDB0039813)

MOL for HMDB0039813 (Cyclocalopin D)

3D MOL for HMDB0039813 (Cyclocalopin D)

3D SDF for HMDB0039813 (Cyclocalopin D)

3D-SDF for HMDB0039813 (Cyclocalopin D)

PDB for HMDB0039813 (Cyclocalopin D)

3D PDB for HMDB0039813 (Cyclocalopin D)

SMILES for HMDB0039813 (Cyclocalopin D)

INCHI for HMDB0039813 (Cyclocalopin D)

Structure for HMDB0039813 (Cyclocalopin D)

3D Structure for HMDB0039813 (Cyclocalopin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra