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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:53:37 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038569

Secondary Accession Numbers

HMDB38569

Metabolite Identification

Common Name

PC-M5'

Description

PC-M5' belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. PC-M5' is an extremely weak basic (essentially neutral) compound (based on its pKa). Tremorgenic mycotoxin from Penicillium crustosum.

Structure

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


  Mrv0541 01291301102D          

 36 41  0  0  0  0            999 V2000
   -2.8793   -7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -7.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8793   -8.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -8.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -7.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -8.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7359   -8.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 35  1  1  0  0  0
 15 36  1  6  0  0  0
M  END

HMDB0038569
     RDKit          3D
PC-M5'
 72 77  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 01291301102D          

 36 41  0  0  0  0            999 V2000
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 21 20  2  0  0  0  0
 20 19  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 11 26  1  6  0  0  0
 14 27  1  1  0  0  0
 23 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 12 35  1  1  0  0  0
 15 36  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0038569

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@]1(C)[C@@]1(C)CC[C@@H]3O[C@@H]([C@H](OC(C)=O)C=C3[C@]1(O)CC2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C29H37NO5/c1-16(31)34-23-15-20-22(35-25(23)26(2,3)32)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,22-23,25,30,32-33H,10-14H2,1-5H3/t17-,22-,23+,25-,27+,28+,29+/m0/s1

> <INCHI_KEY>
IMABPJDBODVJSN-HKZMUHMQSA-N

> <FORMULA>
C29H37NO5

> <MOLECULAR_WEIGHT>
479.6078

> <EXACT_MASS>
479.267173299

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.491314341697574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,8R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17(22),18,20-pentaen-8-yl acetate

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
3.449032496666666

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.348417787247406

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.611524326541936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1357150032455516

> <JCHEM_POLAR_SURFACE_AREA>
91.78000000000002

> <JCHEM_REFRACTIVITY>
133.1347

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,8R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17(22),18,20-pentaen-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038569
     RDKit          3D
PC-M5'
 72 77  0  0  0  0  0  0  0  0999 V2000
   -6.7974    2.7347   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    2.3018    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    2.6702    1.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    1.4693   -0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.0629    0.7636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3037    1.5156    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.8536    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -0.3008    1.7646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4615   -1.1563    2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.8952    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.0114    0.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5640   -0.7517   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.2450    0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5052    2.0029    1.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    2.1036   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    2.2527   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.0642   -1.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8499    1.2863   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.0302   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -0.4775    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -1.6497    0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -1.9256   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -2.9858   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1198   -3.0447   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -2.0329   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067   -0.9712   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -0.9300   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    0.5378    0.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8395    1.6530    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -1.0629    1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -0.4300    0.9848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5704   -1.1150   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -2.5519    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -1.1403   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011   -0.4821   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7437    2.8069   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    3.7497   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9855    2.0173   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    1.5376    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    2.3678   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    0.0498    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -1.0766    3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -2.2435    2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.9084    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -0.6001    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -0.1230   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -1.4365   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -1.4400   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    1.4536    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    1.7536   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    3.1350   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    2.3911   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    3.1975   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    0.2520   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    2.1504   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    1.3162   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -2.2850    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297   -3.8002    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255   -3.8776   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669   -2.0694   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   -0.1545   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    1.4069    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.6579    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    2.6567    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -0.6517    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643   -3.1874   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506   -2.6265    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -3.0147    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -2.0896   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -0.3169   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -1.0189   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134   -0.8102    0.5767 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  6
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  1
  8 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31  5  1  0
 13  7  1  0
 28 17  1  0
 28 11  1  0
 27 19  1  0
 27 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  1
  6 40  1  0
  8 41  1  1
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  6
 18 55  1  0
 18 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  1
 33 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
M  END

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  C   UNK     0      -5.375 -13.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.708 -13.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.708 -15.454   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.375 -16.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.041 -15.454   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.041 -13.914   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.707 -16.224   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.040 -13.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.374 -13.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.374 -15.454   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.294 -15.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.294 -13.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.627 -13.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.627 -16.224   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.961 -15.454   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.961 -13.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.627 -17.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.961 -18.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.295 -17.764   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.295 -16.224   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.628 -15.454   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.628 -18.534   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.962 -17.764   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.962 -16.224   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.296 -15.454   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.205 -16.543   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.294 -16.994   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.296 -18.534   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.629 -17.764   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.296 -20.074   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.629 -19.304   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.296 -13.914   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.630 -13.144   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.962 -13.144   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       1.294 -12.374   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0       5.295 -14.684   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    9    5                                                  
CONECT    7    5   10                                                       
CONECT    8    9   12                                                       
CONECT    9    6    8   10                                                  
CONECT   10    7   11    9                                                  
CONECT   11   10   12   14   26                                             
CONECT   12    8   13   11   35                                             
CONECT   13   12   16                                                       
CONECT   14   11   15   17   27                                             
CONECT   15   16   20   14   36                                             
CONECT   16   15   13                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   15   21   19                                                  
CONECT   21   20   24                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   21   25                                                  
CONECT   25   24   32                                                       
CONECT   26   11                                                            
CONECT   27   14                                                            
CONECT   28   23   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   25   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   12                                                            
CONECT   36   15                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0038569
HETATM    1  C1  UNL     1      -6.797   2.735  -0.605  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.707   2.302   0.308  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.648   2.670   1.506  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.678   1.469  -0.073  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.664   1.063   0.764  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.304   1.516   0.395  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.264   0.854   0.880  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.581  -0.301   1.765  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.462  -1.156   2.160  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.893  -0.895   1.631  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.031   0.011   0.473  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.564  -0.752  -0.762  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.140   1.245   0.568  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.505   2.003   1.715  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.166   2.104  -0.639  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.506   2.253  -1.305  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.373   1.064  -1.193  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.850   1.286  -1.391  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.342  -0.030  -0.830  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.462  -0.477   0.133  1.00  0.00           C  
HETATM   21  N1  UNL     1       3.950  -1.650   0.584  1.00  0.00           N  
HETATM   22  C18 UNL     1       5.082  -1.926  -0.065  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.997  -2.986  -0.009  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.120  -3.045  -0.802  1.00  0.00           C  
HETATM   25  C21 UNL     1       7.381  -2.033  -1.697  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.507  -0.971  -1.784  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.386  -0.930  -0.980  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.396   0.538   0.230  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.839   1.653   1.130  1.00  0.00           C  
HETATM   30  O4  UNL     1      -2.523  -1.063   1.027  1.00  0.00           O  
HETATM   31  C26 UNL     1      -3.742  -0.430   0.985  1.00  0.00           C  
HETATM   32  C27 UNL     1      -4.570  -1.115  -0.084  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.770  -2.552   0.350  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.874  -1.140  -1.416  1.00  0.00           C  
HETATM   35  O5  UNL     1      -5.801  -0.482  -0.132  1.00  0.00           O  
HETATM   36  H1  UNL     1      -7.744   2.807  -0.016  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.622   3.750  -1.026  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.986   2.017  -1.411  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.860   1.538   1.765  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.173   2.368  -0.254  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.173   0.050   2.668  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.364  -1.077   3.294  1.00  0.00           H  
HETATM   43  H8  UNL     1      -0.787  -2.244   2.064  1.00  0.00           H  
HETATM   44  H9  UNL     1       1.237  -1.908   1.242  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.631  -0.600   2.431  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.150  -0.123  -1.546  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.254  -1.436  -0.430  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.364  -1.440  -1.116  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.295   1.454   2.512  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.598   1.754  -1.363  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.154   3.135  -0.336  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.285   2.391  -2.409  1.00  0.00           H  
HETATM   53  H18 UNL     1       2.032   3.197  -1.039  1.00  0.00           H  
HETATM   54  H19 UNL     1       2.112   0.252  -1.935  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.268   2.150  -0.887  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.105   1.316  -2.464  1.00  0.00           H  
HETATM   57  H22 UNL     1       3.570  -2.285   1.309  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.830  -3.800   0.679  1.00  0.00           H  
HETATM   59  H24 UNL     1       7.825  -3.878  -0.749  1.00  0.00           H  
HETATM   60  H25 UNL     1       8.267  -2.069  -2.330  1.00  0.00           H  
HETATM   61  H26 UNL     1       6.666  -0.155  -2.468  1.00  0.00           H  
HETATM   62  H27 UNL     1       2.689   1.407   2.218  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.973   1.658   1.060  1.00  0.00           H  
HETATM   64  H29 UNL     1       2.551   2.657   0.845  1.00  0.00           H  
HETATM   65  H30 UNL     1      -4.258  -0.652   1.946  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.164  -3.187  -0.471  1.00  0.00           H  
HETATM   67  H32 UNL     1      -5.451  -2.627   1.198  1.00  0.00           H  
HETATM   68  H33 UNL     1      -3.808  -3.015   0.657  1.00  0.00           H  
HETATM   69  H34 UNL     1      -4.084  -2.090  -1.957  1.00  0.00           H  
HETATM   70  H35 UNL     1      -4.270  -0.317  -2.049  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.788  -1.019  -1.233  1.00  0.00           H  
HETATM   72  H37 UNL     1      -6.413  -0.810   0.577  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   31   39
CONECT    6    7    7   40
CONECT    7    8   13
CONECT    8    9   30   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   13   28
CONECT   12   46   47   48
CONECT   13   14   15
CONECT   14   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   28   54
CONECT   18   19   55   56
CONECT   19   20   20   27
CONECT   20   21   28
CONECT   21   22   57
CONECT   22   23   23   27
CONECT   23   24   58
CONECT   24   25   25   59
CONECT   25   26   60
CONECT   26   27   27   61
CONECT   28   29
CONECT   29   62   63   64
CONECT   30   31
CONECT   31   32   65
CONECT   32   33   34   35
CONECT   33   66   67   68
CONECT   34   69   70   71
CONECT   35   72
END

HMDB0038569
     RDKit          3D
PC-M5'
 72 77  0  0  0  0  0  0  0  0999 V2000
   -6.7974    2.7347   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    2.3018    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    2.6702    1.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    1.4693   -0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.0629    0.7636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3037    1.5156    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.8536    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -0.3008    1.7646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4615   -1.1563    2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.8952    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.0114    0.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5640   -0.7517   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.2450    0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5052    2.0029    1.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    2.1036   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    2.2527   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.0642   -1.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8499    1.2863   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.0302   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -0.4775    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -1.6497    0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -1.9256   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -2.9858   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1198   -3.0447   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -2.0329   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067   -0.9712   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -0.9300   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    0.5378    0.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8395    1.6530    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -1.0629    1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -0.4300    0.9848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5704   -1.1150   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -2.5519    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -1.1403   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011   -0.4821   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7437    2.8069   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    3.7497   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9855    2.0173   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    1.5376    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    2.3678   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    0.0498    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -1.0766    3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -2.2435    2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.9084    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -0.6001    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -0.1230   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -1.4365   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -1.4400   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    1.4536    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    1.7536   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    3.1350   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    2.3911   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    3.1975   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    0.2520   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    2.1504   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    1.3162   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -2.2850    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297   -3.8002    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255   -3.8776   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669   -2.0694   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   -0.1545   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    1.4069    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.6579    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    2.6567    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -0.6517    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643   -3.1874   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506   -2.6265    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -3.0147    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -2.0896   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -0.3169   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -1.0189   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134   -0.8102    0.5767 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  6
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  1
  8 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31  5  1  0
 13  7  1  0
 28 17  1  0
 28 11  1  0
 27 19  1  0
 27 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  1
  6 40  1  0
  8 41  1  1
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  6
 18 55  1  0
 18 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  1
 33 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S,2R,5S,7S,8R,11S,14S)-11-Hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaen-8-yl acetic acid	Generator

Chemical Formula

C₂₉H₃₇NO₅

Average Molecular Weight

479.6078

Monoisotopic Molecular Weight

479.267173299

IUPAC Name

(1S,2R,5S,7S,8R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17(22),18,20-pentaen-8-yl acetate

Traditional Name

CAS Registry Number

133613-75-9

SMILES

[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@]1(C)[C@@]1(C)CC[C@@H]3O[C@@H]([C@H](OC(C)=O)C=C3[C@]1(O)CC2)C(C)(C)O

InChI Identifier

InChI=1S/C29H37NO5/c1-16(31)34-23-15-20-22(35-25(23)26(2,3)32)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,22-23,25,30,32-33H,10-14H2,1-5H3/t17-,22-,23+,25-,27+,28+,29+/m0/s1

InChI Key

IMABPJDBODVJSN-HKZMUHMQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
3-alkylindole
Indole
Indole or derivatives
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038569)

Cellular substructure

Extracellular (HMDB: HMDB0038569)
Membrane (HMDB: HMDB0038569)

Source

Endogenous

Endogenous (HMDB: HMDB0038569)

Exogenous

Food

Food (HMDB: HMDB0038569)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0038569)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038569)

Nutrient

Nutrient (HMDB: HMDB0038569)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038569)

Emulsifier (HMDB: HMDB0038569)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	162 - 164 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00098 g/L	ALOGPS
logP	4.75	ALOGPS
logP	3.45	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.13 m³·mol⁻¹	ChemAxon
Polarizability	54.49 Å³	ChemAxon
Number of Rings	6	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
DarkChem	[M+H]+	210.562	31661259
DarkChem	[M-H]-	202.211	31661259
DeepCCS	[M-2H]-	256.831	30932474
DeepCCS	[M+Na]+	230.738	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.0	32859911
AllCCS	[M+NH4]+	217.6	32859911
AllCCS	[M+Na]+	218.1	32859911
AllCCS	[M-H]-	221.0	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	224.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PC-M5'	[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@]1(C)[C@@]1(C)CC[C@@H]3O[C@@H]([C@H](OC(C)=O)C=C3[C@]1(O)CC2)C(C)(C)O	4621.8	Standard polar	33892256
PC-M5'	[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@]1(C)[C@@]1(C)CC[C@@H]3O[C@@H]([C@H](OC(C)=O)C=C3[C@]1(O)CC2)C(C)(C)O	3483.9	Standard non polar	33892256
PC-M5'	[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@]1(C)[C@@]1(C)CC[C@@H]3O[C@@H]([C@H](OC(C)=O)C=C3[C@]1(O)CC2)C(C)(C)O	3829.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PC-M5',1TMS,isomer #1	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O[Si](C)(C)C)CC[C@H]2CC4=C([NH]C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O	3844.5	Semi standard non polar	33892256
PC-M5',1TMS,isomer #2	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2CC4=C([NH]C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O[Si](C)(C)C	3887.0	Semi standard non polar	33892256
PC-M5',1TMS,isomer #3	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2CC4=C(N([Si](C)(C)C)C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O	3840.5	Semi standard non polar	33892256
PC-M5',2TMS,isomer #1	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O[Si](C)(C)C)CC[C@H]2CC4=C([NH]C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O[Si](C)(C)C	3841.4	Semi standard non polar	33892256
PC-M5',2TMS,isomer #2	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O[Si](C)(C)C)CC[C@H]2CC4=C(N([Si](C)(C)C)C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O	3813.7	Semi standard non polar	33892256
PC-M5',2TMS,isomer #3	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2CC4=C(N([Si](C)(C)C)C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O[Si](C)(C)C	3842.1	Semi standard non polar	33892256
PC-M5',3TMS,isomer #1	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O[Si](C)(C)C)CC[C@H]2CC4=C(N([Si](C)(C)C)C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O[Si](C)(C)C	3829.1	Semi standard non polar	33892256
PC-M5',3TMS,isomer #1	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O[Si](C)(C)C)CC[C@H]2CC4=C(N([Si](C)(C)C)C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O[Si](C)(C)C	3702.4	Standard non polar	33892256
PC-M5',1TBDMS,isomer #1	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O[Si](C)(C)C(C)(C)C)CC[C@H]2CC4=C([NH]C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O	4056.1	Semi standard non polar	33892256
PC-M5',1TBDMS,isomer #2	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2CC4=C([NH]C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O[Si](C)(C)C(C)(C)C	4130.8	Semi standard non polar	33892256
PC-M5',1TBDMS,isomer #3	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2CC4=C(N([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O	4022.5	Semi standard non polar	33892256
PC-M5',2TBDMS,isomer #1	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O[Si](C)(C)C(C)(C)C)CC[C@H]2CC4=C([NH]C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O[Si](C)(C)C(C)(C)C	4264.2	Semi standard non polar	33892256
PC-M5',2TBDMS,isomer #2	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O[Si](C)(C)C(C)(C)C)CC[C@H]2CC4=C(N([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O	4176.6	Semi standard non polar	33892256
PC-M5',2TBDMS,isomer #3	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2CC4=C(N([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O[Si](C)(C)C(C)(C)C	4241.7	Semi standard non polar	33892256
PC-M5',3TBDMS,isomer #1	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O[Si](C)(C)C(C)(C)C)CC[C@H]2CC4=C(N([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O[Si](C)(C)C(C)(C)C	4389.5	Semi standard non polar	33892256
PC-M5',3TBDMS,isomer #1	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O[Si](C)(C)C(C)(C)C)CC[C@H]2CC4=C(N([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)[C@@]23C)O[C@@H]1C(C)(C)O[Si](C)(C)C(C)(C)C	4307.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PC-M5' GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9535700000-0d46baa4883cb11dbaf6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PC-M5' GC-MS (2 TMS) - 70eV, Positive	splash10-053u-3902256000-5570b850923dc49bc11c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PC-M5' GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PC-M5' 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - PC-M5' , positive-QTOF	splash10-001i-0921200000-4c893ae167eea17cef98	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 10V, Positive-QTOF	splash10-03e9-0000900000-d3509424e590ee1b0d65	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 20V, Positive-QTOF	splash10-022c-0001900000-f384c9e5e5a545b067ce	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 40V, Positive-QTOF	splash10-01b9-6409500000-4aec3ff38b2ecba489b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 10V, Negative-QTOF	splash10-004i-2001900000-df72f310f608064376f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 20V, Negative-QTOF	splash10-07y0-4001900000-e944e6fcdcf02ae9a147	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 40V, Negative-QTOF	splash10-0a4i-9105200000-6aee54df787848d58290	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 10V, Negative-QTOF	splash10-0a4i-9000400000-69e391b682a4bd24e5ac	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 40V, Negative-QTOF	splash10-0a4l-9001200000-8eafcf07dd78ec7bab3a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 10V, Positive-QTOF	splash10-001i-0000900000-d8880341143a327398a4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 20V, Positive-QTOF	splash10-001i-1505900000-8074fe24ab37b426e54a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC-M5' 40V, Positive-QTOF	splash10-0kus-2947100000-62944947219cd1abb4d9	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017956

KNApSAcK ID

Not Available

Chemspider ID

22943202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

38348556

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 PC-M5' (HMDB0038569)

MOL for HMDB0038569 (PC-M5')

3D MOL for HMDB0038569 (PC-M5')

3D SDF for HMDB0038569 (PC-M5')

3D-SDF for HMDB0038569 (PC-M5')

PDB for HMDB0038569 (PC-M5')

3D PDB for HMDB0038569 (PC-M5')

SMILES for HMDB0038569 (PC-M5')

INCHI for HMDB0038569 (PC-M5')

Structure for HMDB0038569 (PC-M5')

3D Structure for HMDB0038569 (PC-M5')

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra