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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:21:42 UTC

Update Date

2022-03-07 02:56:21 UTC

HMDB ID

HMDB0039824

Secondary Accession Numbers

HMDB39824

Metabolite Identification

Common Name

O-Acetylcyclocalopin A

Description

O-Acetylcyclocalopin A belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. O-Acetylcyclocalopin A has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make O-acetylcyclocalopin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on O-Acetylcyclocalopin A.

Structure

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

HMDB0039824
     RDKit          3D
O-Acetylcyclocalopin A
 46 48  0  0  0  0  0  0  0  0999 V2000
    1.4206    3.8315    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    2.5927    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.7023   -1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    1.3593    0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.2305   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -0.6427    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -0.2714    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.9773   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -2.8869   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -2.4167   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -1.6240   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -0.6340   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.0330   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    1.1818   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    0.9755   -2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    2.2266   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    1.6563    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.5212    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.0848    1.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    0.0758    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -1.2531    1.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -1.4694    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.1812    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -2.8447    0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    3.7920    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    3.8795    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    4.7213    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    0.5383   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -3.3358   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -3.7178    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -2.3500    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -3.4201   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -1.0542   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -2.3068   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.8169   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.6472   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    1.1436   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    1.6887   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.0397   -2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    3.1509   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    2.4515    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    0.7622    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.4356    3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.1376    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -1.8678    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -3.3274    1.5124 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
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 12  5  1  0
 20 13  1  0
 22 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  END


  Mrv0541 05061311252D          

 24 26  0  0  0  0            999 V2000
    1.0751   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    0.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -2.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -2.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -0.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 19 12  2  0  0  0  0
 20 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  0  0  0  0
 22 15  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039824

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3OC(C)=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3

> <INCHI_KEY>
RFOIMKJJHPMORA-UHFFFAOYSA-N

> <FORMULA>
C17H22O7

> <MOLECULAR_WEIGHT>
338.3524

> <EXACT_MASS>
338.136553058

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.103068343074895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2'-hydroxy-2',4,4'-trimethyl-5,7'-dioxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
1.059509079333333

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.532080477509126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.722638797709832

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23040649664743

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
81.86779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-hydroxy-2',4,4'-trimethyl-5,7'-dioxo-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039824
     RDKit          3D
O-Acetylcyclocalopin A
 46 48  0  0  0  0  0  0  0  0999 V2000
    1.4206    3.8315    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    2.5927    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.7023   -1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    1.3593    0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.2305   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -0.6427    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -0.2714    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.9773   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -2.8869   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -2.4167   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -1.6240   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -0.6340   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.0330   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    1.1818   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    0.9755   -2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    2.2266   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    1.6563    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.5212    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.0848    1.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    0.0758    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -1.2531    1.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -1.4694    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.1812    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -2.8447    0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    3.7920    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    3.8795    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    4.7213    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    0.5383   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -3.3358   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -3.7178    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -2.3500    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -3.4201   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -1.0542   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -2.3068   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.8169   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.6472   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    1.1436   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    1.6887   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.0397   -2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    3.1509   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    2.4515    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    0.7622    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.4356    3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.1376    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -1.8678    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -3.3274    1.5124 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
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 12  5  1  0
 20 13  1  0
 22 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.007  -0.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.259   0.738   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.765   1.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.781  -5.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.243  -2.654   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.544  -3.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.395  -0.497   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.307  -1.116   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.876  -0.754   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.401   1.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.340  -2.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.672  -0.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.322  -3.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.972  -1.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.841  -3.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.006  -4.302   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.908  -2.765   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.100   1.851   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.736   1.137   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.823  -4.313   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.467  -4.238   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.377  -1.683   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.337  -0.513   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.497  -4.685   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   16                                                            
CONECT    5    6    8                                                       
CONECT    6    5   17                                                       
CONECT    7    9   22                                                       
CONECT    8    1    5   12                                                  
CONECT    9    2    7   11                                                  
CONECT   10    3   18   23                                                  
CONECT   11    9   13   17                                                  
CONECT   12    8   14   19                                                  
CONECT   13   11   15   24                                                  
CONECT   14   12   17   23                                                  
CONECT   15   13   20   22                                                  
CONECT   16    4   17   21   24                                             
CONECT   17    6   11   14   16                                             
CONECT   18   10                                                            
CONECT   19   12                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22    7   15                                                       
CONECT   23   10   14                                                       
CONECT   24   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0039824
HETATM    1  C1  UNL     1       1.421   3.832   0.909  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.410   2.593   0.091  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.706   2.702  -1.128  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.090   1.359   0.625  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.087   0.231  -0.169  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.274  -0.643   0.185  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.184  -0.271   0.944  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.301  -1.977  -0.422  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.466  -2.887  -0.274  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.273  -2.417  -1.129  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.067  -1.624  -1.352  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.092  -0.634  -0.183  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.430  -0.033  -0.367  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.608   1.182  -1.147  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.609   0.975  -2.300  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.298   2.227  -0.254  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.491   1.656   0.321  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.247   0.521   1.084  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.141  -0.085   1.698  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.839   0.076   1.116  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.655  -1.253   1.461  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.315  -1.469   1.049  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.549  -1.181   2.217  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.221  -2.845   0.780  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.580   3.792   1.636  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.397   3.880   1.441  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.289   4.721   0.261  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.330   0.538  -1.228  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.779  -3.336  -1.224  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.145  -3.718   0.415  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.310  -2.350   0.204  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.305  -3.420  -1.580  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.145  -1.054  -2.301  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.813  -2.307  -1.370  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.146  -0.817  -0.769  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.744   1.647  -1.603  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.641   1.144  -1.969  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.407   1.689  -3.125  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.534  -0.040  -2.704  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.500   3.151  -0.790  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.645   2.451   0.614  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.168   0.762   1.656  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.049  -1.436   3.148  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.842  -0.138   2.375  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.432  -1.868   2.324  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.212  -3.327   1.512  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   12   28
CONECT    6    7    7    8
CONECT    8    9   10   10
CONECT    9   29   30   31
CONECT   10   11   32
CONECT   11   12   33   34
CONECT   12   13   22
CONECT   13   14   20   35
CONECT   14   15   16   36
CONECT   15   37   38   39
CONECT   16   17   40   41
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   42
CONECT   21   22
CONECT   22   23   24
CONECT   23   43   44   45
CONECT   24   46
END

HMDB0039824
     RDKit          3D
O-Acetylcyclocalopin A
 46 48  0  0  0  0  0  0  0  0999 V2000
    1.4206    3.8315    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    2.5927    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.7023   -1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    1.3593    0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.2305   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -0.6427    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -0.2714    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.9773   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -2.8869   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -2.4167   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -1.6240   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -0.6340   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.0330   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    1.1818   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    0.9755   -2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    2.2266   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    1.6563    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.5212    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.0848    1.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    0.0758    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -1.2531    1.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -1.4694    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.1812    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -2.8447    0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    3.7920    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    3.8795    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    4.7213    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    0.5383   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -3.3358   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -3.7178    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -2.3500    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -3.4201   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -1.0542   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -2.3068   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.8169   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.6472   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    1.1436   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    1.6887   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.0397   -2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    3.1509   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    2.4515    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    0.7622    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.4356    3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.1376    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -1.8678    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -3.3274    1.5124 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
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 12  5  1  0
 20 13  1  0
 22 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2'-Hydroxy-2',4,4'-trimethyl-5,7'-dioxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetic acid	HMDB

Chemical Formula

C₁₇H₂₂O₇

Average Molecular Weight

338.3524

Monoisotopic Molecular Weight

338.136553058

IUPAC Name

2'-hydroxy-2',4,4'-trimethyl-5,7'-dioxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetate

Traditional Name

2'-hydroxy-2',4,4'-trimethyl-5,7'-dioxo-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3OC(C)=O)C12

InChI Identifier

InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3

InChI Key

RFOIMKJJHPMORA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Delta valerolactone
Cyclohexenone
Alpha-acyloxy ketone
Delta_valerolactone
Dicarboxylic acid or derivatives
Pyran
Oxane
Furan
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Ketone
Cyclic ketone
Lactone
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039824)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039824)

Source

Endogenous

Endogenous (HMDB: HMDB0039824)

Plant

Plant (HMDB: HMDB0039824)

Exogenous

Food

Food (HMDB: HMDB0039824)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039824)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039824)

Nutrient

Nutrient (HMDB: HMDB0039824)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039824)

Emulsifier (HMDB: HMDB0039824)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 °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	3.76 g/L	ALOGPS
logP	0.44	ALOGPS
logP	1.06	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.87 m³·mol⁻¹	ChemAxon
Polarizability	33.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.892	31661259
DarkChem	[M-H]-	172.724	31661259
DeepCCS	[M-2H]-	218.74	30932474
DeepCCS	[M+Na]+	194.178	30932474
AllCCS	[M+H]+	177.4	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	180.2	32859911
AllCCS	[M+Na]+	181.0	32859911
AllCCS	[M-H]-	182.1	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-Acetylcyclocalopin A	CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3OC(C)=O)C12	3510.1	Standard polar	33892256
O-Acetylcyclocalopin A	CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3OC(C)=O)C12	2268.9	Standard non polar	33892256
O-Acetylcyclocalopin A	CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3OC(C)=O)C12	2452.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O-Acetylcyclocalopin A,1TMS,isomer #1	CC(=O)OC1C(=O)C(C)=CCC12C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C	2493.6	Semi standard non polar	33892256
O-Acetylcyclocalopin A,1TMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C)C(C)=CCC12C1C(C)COC(=O)C1OC2(C)O	2432.8	Semi standard non polar	33892256
O-Acetylcyclocalopin A,2TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C(C)=CCC12C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C	2465.6	Semi standard non polar	33892256
O-Acetylcyclocalopin A,2TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C(C)=CCC12C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C	2495.1	Standard non polar	33892256
O-Acetylcyclocalopin A,1TBDMS,isomer #1	CC(=O)OC1C(=O)C(C)=CCC12C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C	2732.7	Semi standard non polar	33892256
O-Acetylcyclocalopin A,1TBDMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(C)=CCC12C1C(C)COC(=O)C1OC2(C)O	2677.0	Semi standard non polar	33892256
O-Acetylcyclocalopin A,2TBDMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(C)=CCC12C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C	2925.6	Semi standard non polar	33892256
O-Acetylcyclocalopin A,2TBDMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(C)=CCC12C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C	2946.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - O-Acetylcyclocalopin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00wc-5392000000-424b8435d1a72c781fcd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Acetylcyclocalopin A GC-MS (1 TMS) - 70eV, Positive	splash10-00tu-9326000000-e79e3d3bd003209e45b1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Acetylcyclocalopin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Acetylcyclocalopin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - O-Acetylcyclocalopin A 10V, Positive-QTOF	splash10-002r-0179000000-b9b9ec8fc8f24b8a0446	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Acetylcyclocalopin A 20V, Positive-QTOF	splash10-00ba-1493000000-6ee5f6c07f5741eddb25	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Acetylcyclocalopin A 40V, Positive-QTOF	splash10-0403-7971000000-5a2d6a1aecd97ca5764e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Acetylcyclocalopin A 10V, Negative-QTOF	splash10-000m-2095000000-f161166dfc1ed48dd9aa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Acetylcyclocalopin A 20V, Negative-QTOF	splash10-0551-3193000000-2f1c2074b1b6c6e7eb60	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Acetylcyclocalopin A 40V, Negative-QTOF	splash10-0a4i-9250000000-aa47f83d7e8b5199cac3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Acetylcyclocalopin A 10V, Negative-QTOF	splash10-000b-3098000000-3f61e522853a35a05021	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Acetylcyclocalopin A 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Acetylcyclocalopin A 40V, Negative-QTOF	splash10-05mo-9541000000-ac4215a329a612658428	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Acetylcyclocalopin A 10V, Positive-QTOF	splash10-000i-0009000000-ac35790c1709927f05a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Acetylcyclocalopin A 20V, Positive-QTOF	splash10-002r-0395000000-0b636ac6e32e6b098cb5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Acetylcyclocalopin A 40V, Positive-QTOF	splash10-01r6-9450000000-1cced9c166470bf88aa3	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

FDB019476

KNApSAcK ID

Not Available

Chemspider ID

35014886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85362420

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 O-Acetylcyclocalopin A (HMDB0039824)

MOL for HMDB0039824 (O-Acetylcyclocalopin A)

3D MOL for HMDB0039824 (O-Acetylcyclocalopin A)

3D SDF for HMDB0039824 (O-Acetylcyclocalopin A)

3D-SDF for HMDB0039824 (O-Acetylcyclocalopin A)

PDB for HMDB0039824 (O-Acetylcyclocalopin A)

3D PDB for HMDB0039824 (O-Acetylcyclocalopin A)

SMILES for HMDB0039824 (O-Acetylcyclocalopin A)

INCHI for HMDB0039824 (O-Acetylcyclocalopin A)

Structure for HMDB0039824 (O-Acetylcyclocalopin A)

3D Structure for HMDB0039824 (O-Acetylcyclocalopin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra