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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:02:32 UTC

Update Date

2021-09-26 22:57:48 UTC

HMDB ID

HMDB0247888

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acarviosin

Description

Acarviosin belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Based on a literature review a small amount of articles have been published on Acarviosin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acarviosin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acarviosin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247888
     RDKit          3D
Acarviosin
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.2280   -1.1236    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.7228    0.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.3736    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -1.1475   -0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -1.0026   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -0.8202   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    0.1130   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    0.5165   -0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.4590   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    0.2112   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    0.7444   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199    1.4107   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275    1.4100   -2.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.6300    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379    0.7867    1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -0.8147    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.2272    2.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.0955    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -2.5127    0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.3682   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    1.9024   -1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    1.0738   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.3331   -1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -0.3177    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -2.1015    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540   -1.2361    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -0.5141    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.9657   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -0.0309   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.5345   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -1.8096   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -0.1419    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    1.3635   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.3036   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.2791   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168    0.9208   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    2.4997   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306    1.9294   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    1.3422    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656    1.0893    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -1.4183    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -2.2162    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -0.7443    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -2.8786    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    2.1276    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987    2.2173   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    1.7614    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.4820   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  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
 22  3  1  0
 18  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
M  END

  Mrv1652309112103022D          

 23 24  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247888

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3

> <INCHI_KEY>
KFHKERRGDZTZQJ-UHFFFAOYSA-N

> <FORMULA>
C14H25NO8

> <MOLECULAR_WEIGHT>
335.353

> <EXACT_MASS>
335.158016769

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93324279934047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-3.429761061666667

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.929524947198363

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.236399624802004

> <JCHEM_PKA_STRONGEST_BASIC>
7.031614125517642

> <JCHEM_POLAR_SURFACE_AREA>
151.87

> <JCHEM_REFRACTIVITY>
77.52699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acarviosin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247888
     RDKit          3D
Acarviosin
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.2280   -1.1236    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.7228    0.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.3736    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -1.1475   -0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -1.0026   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -0.8202   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    0.1130   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    0.5165   -0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.4590   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    0.2112   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    0.7444   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199    1.4107   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275    1.4100   -2.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.6300    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379    0.7867    1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -0.8147    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.2272    2.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.0955    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -2.5127    0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.3682   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    1.9024   -1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    1.0738   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.3331   -1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -0.3177    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -2.1015    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540   -1.2361    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -0.5141    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.9657   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -0.0309   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.5345   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -1.8096   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -0.1419    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    1.3635   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.3036   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.2791   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168    0.9208   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    2.4997   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306    1.9294   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    1.3422    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656    1.0893    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -1.4183    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -2.2162    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -0.7443    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -2.8786    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    2.1276    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987    2.2173   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    1.7614    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.4820   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  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
 22  3  1  0
 18  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22   15   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0247888
HETATM    1  C1  UNL     1       5.228  -1.124   1.744  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.921  -0.723   0.450  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.591  -0.374   0.287  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.069  -1.148  -0.720  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.698  -1.003  -0.914  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.488  -0.820  -2.403  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.087   0.113  -0.123  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.197   0.516  -0.568  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.239  -0.459  -0.499  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.455   0.211  -1.014  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.413   0.744  -0.277  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.620   1.411  -0.825  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.627   1.410  -2.214  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.216   0.630   1.205  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.438   0.787   1.868  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.792  -0.815   1.409  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.911  -1.227   2.716  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.429  -1.095   0.823  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.364  -2.513   0.751  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.964   1.368  -0.262  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.633   1.902  -1.521  1.00  0.00           O  
HETATM   22  C14 UNL     1       3.411   1.074  -0.104  1.00  0.00           C  
HETATM   23  O8  UNL     1       4.038   1.333  -1.322  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.022  -0.318   2.483  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.830  -2.102   2.014  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.354  -1.236   1.763  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.107  -0.514   1.277  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.246  -1.966  -0.545  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.774  -0.031  -2.635  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.451  -0.534  -2.919  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.223  -1.810  -2.815  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.135  -0.142   0.958  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.485   1.363  -0.041  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.034  -1.304  -1.230  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.583   0.279  -2.095  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.517   0.921  -0.406  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.593   2.500  -0.527  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.431   1.929  -2.491  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.454   1.342   1.527  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.266   1.089   2.810  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.518  -1.418   0.788  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.070  -2.216   2.705  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.706  -0.744   1.598  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.448  -2.879   1.662  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.592   2.128   0.483  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.699   2.217  -1.475  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.812   1.761   0.688  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.433   1.482  -2.064  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4   22   27
CONECT    4    5
CONECT    5    6    7   28
CONECT    6   29   30   31
CONECT    7    8   20   32
CONECT    8    9   33
CONECT    9   10   18   34
CONECT   10   11   11   35
CONECT   11   12   14
CONECT   12   13   36   37
CONECT   13   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   18   41
CONECT   17   42
CONECT   18   19   43
CONECT   19   44
CONECT   20   21   22   45
CONECT   21   46
CONECT   22   23   47
CONECT   23   48
END

HMDB0247888
     RDKit          3D
Acarviosin
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.2280   -1.1236    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.7228    0.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.3736    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -1.1475   -0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -1.0026   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -0.8202   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    0.1130   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    0.5165   -0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.4590   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    0.2112   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    0.7444   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199    1.4107   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275    1.4100   -2.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.6300    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379    0.7867    1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -0.8147    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.2272    2.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.0955    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -2.5127    0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.3682   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    1.9024   -1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    1.0738   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.3331   -1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -0.3177    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -2.1015    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540   -1.2361    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -0.5141    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.9657   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -0.0309   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.5345   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -1.8096   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -0.1419    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    1.3635   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.3036   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.2791   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168    0.9208   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    2.4997   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306    1.9294   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    1.3422    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656    1.0893    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -1.4183    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -2.2162    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -0.7443    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -2.8786    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    2.1276    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987    2.2173   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    1.7614    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.4820   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  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
 22  3  1  0
 18  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₅NO₈

Average Molecular Weight

335.353

Monoisotopic Molecular Weight

335.158016769

IUPAC Name

6-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

Traditional Name

acarviosin

CAS Registry Number

Not Available

SMILES

COC1OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3

InChI Key

KFHKERRGDZTZQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Hexose monosaccharide
Oxane
Monosaccharide
Cyclitol or derivatives
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Secondary aliphatic amine
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-3.4	ChemAxon
logS	-0.33	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	7.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	151.87 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.53 m³·mol⁻¹	ChemAxon
Polarizability	33.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.162	30932474
DeepCCS	[M-H]-	172.804	30932474
DeepCCS	[M-2H]-	206.042	30932474
DeepCCS	[M+Na]+	181.278	30932474
AllCCS	[M+H]+	180.1	32859911
AllCCS	[M+H-H2O]+	177.2	32859911
AllCCS	[M+NH4]+	182.8	32859911
AllCCS	[M+Na]+	183.6	32859911
AllCCS	[M-H]-	178.8	32859911
AllCCS	[M+Na-2H]-	178.8	32859911
AllCCS	[M+HCOO]-	179.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acarviosin	COC1OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C1O	4235.7	Standard polar	33892256
Acarviosin	COC1OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C1O	2789.3	Standard non polar	33892256
Acarviosin	COC1OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C1O	2976.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acarviosin,7TMS,isomer #1	COC1OC(C)C(N(C2C=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2764.4	Semi standard non polar	33892256
Acarviosin,7TMS,isomer #1	COC1OC(C)C(N(C2C=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2886.8	Standard non polar	33892256
Acarviosin,7TMS,isomer #1	COC1OC(C)C(N(C2C=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2897.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lk9-1196000000-b02e0ac2106df3071f09	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acarviosin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	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 - Acarviosin 10V, Positive-QTOF	splash10-000i-0009000000-e033e0f34339f3bfe8b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acarviosin 20V, Positive-QTOF	splash10-000l-0988000000-f5eafc8229d76ec31153	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acarviosin 40V, Positive-QTOF	splash10-01vo-3390000000-dea2d27690d4480db0ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acarviosin 10V, Negative-QTOF	splash10-001i-0019000000-00a8776e061a4376cfb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acarviosin 20V, Negative-QTOF	splash10-00lu-1197000000-e2c079c04b7c610fa0f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acarviosin 40V, Negative-QTOF	splash10-052f-7980000000-21d171f48f37b258cf46	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19740402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acarviosin

METLIN ID

Not Available

PubChem Compound

13118212

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Acarviosin (HMDB0247888)

MOL for HMDB0247888 (Acarviosin)

3D MOL for HMDB0247888 (Acarviosin)

3D SDF for HMDB0247888 (Acarviosin)

3D-SDF for HMDB0247888 (Acarviosin)

PDB for HMDB0247888 (Acarviosin)

3D PDB for HMDB0247888 (Acarviosin)

SMILES for HMDB0247888 (Acarviosin)

INCHI for HMDB0247888 (Acarviosin)

Structure for HMDB0247888 (Acarviosin)

3D Structure for HMDB0247888 (Acarviosin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra