Substances (GSRS)

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(METHYLAMINO)-3-(4-METHYLPHENYL)-3-OXOPROPYL

Also: 2-(METHYLAMINO)-3-(4-METHYLPHENYL)-3-OXOPROPYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID, MEPHEDRONE METABOLITE M8

chemicalUNII 7I38VES5KQ
Open FDA's page for this record
Substance class
chemical
Definition type
PRIMARY
Definition level
COMPLETE
Uuid
89e2e9cf-93ef-4fc8-aeb9-f26bff6466a2
Version
6
UNII
7I38VES5KQ
Codes
  1. Uuid
    5ced62bb-1082-4857-ad15-85794d3fe87a
    Code
    1826882-17-0
    Type
    PRIMARY
    Url
    https://commonchemistry.cas.org/detail?cas_rn=1826882-17-0
    Code system
    CAS
    References
    5669ac3b-c66d-45e9-aad9-86074944e340
  2. Uuid
    5dff5e48-98f9-60e6-2bcd-77b993b89ed0
    Code
    146014891
    Type
    PRIMARY
    Url
    https://pubchem.ncbi.nlm.nih.gov/compound/146014891
    Code system
    PUBCHEM
    References
    20237c12-f6ff-cfc6-5bfb-744b7e71a9ce
  3. Uuid
    ce3b3ed1-cca7-43e4-bf41-47196d44c809
    Code
    7I38VES5KQ
    Type
    PRIMARY
    Code system
    FDA UNII
Relationships
  1. Uuid
    fe0c3658-ca86-4736-8c0a-b3a0c62ece12
    Comments
    IN VIVO
    Qualification
    URINE
    Type
    PARENT->METABOLITE
    References
    8bb3dce8-252a-83cf-7cfc-02f76ac9a934
    Related substance
    Uuid
    3654ca16-0430-4a52-afbc-b56913d27b8c
    Refuuid
    16d3f929-ed13-4c8c-bea5-30642e5c508f
    Name
    MEPHEDRONE
    UNII
    8BA8T27317
    Linking ID
    8BA8T27317
    Ref pname
    MEPHEDRONE
    Substance class
    reference
Names
  1. Uuid
    3bdc28e6-18cb-3180-bb91-09b12a04e690
    Name
    .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(METHYLAMINO)-3-(4-METHYLPHENYL)-3-OXOPROPYL
    StdName
    .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(METHYLAMINO)-3-(4-METHYLPHENYL)-3-OXOPROPYL
    Type
    sys
    Preferred
    false
    Display name
    true
    Languages
    en
    References
    3480b1aa-25cd-528c-9897-08a00ea934bd
  2. Uuid
    77d8c454-bfa6-c63c-6191-726e486786f5
    Name
    2-(METHYLAMINO)-3-(4-METHYLPHENYL)-3-OXOPROPYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
    StdName
    2-(METHYLAMINO)-3-(4-METHYLPHENYL)-3-OXOPROPYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
    Type
    sys
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    3480b1aa-25cd-528c-9897-08a00ea934bd
  3. Uuid
    d492d12e-b2ec-1bd3-a77e-9271c64b70a3
    Name
    MEPHEDRONE METABOLITE M8
    StdName
    MEPHEDRONE METABOLITE M8
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    8bb3dce8-252a-83cf-7cfc-02f76ac9a934
References
  1. Uuid
    3480b1aa-25cd-528c-9897-08a00ea934bd
    Citation
    STN
    Doc type
    STN (SCIFINDER)
    Public domain
    true
    Tags
    PUBLIC_DOMAIN_RELEASE
  2. Uuid
    8bb3dce8-252a-83cf-7cfc-02f76ac9a934
    Url
    http://dmd.aspetjournals.org/content/dmd/43/2/248.full.pdf
    Doc type
    JA
    Public domain
    true
    Citation

    Pozo, Óscar J., et al. "Mass spectrometric evaluation of mephedrone in vivo human metabolism: identification of phase I and phase II metabolites, including a novel succinyl conjugate." Drug Metabolism and Disposition 43.2 (2015): 248-257.

    Tags
    PUBLIC_DOMAIN_RELEASE
  3. Uuid
    5669ac3b-c66d-45e9-aad9-86074944e340
    Citation
    STN
    Doc type
    STN (SCIFINDER)
    Public domain
    true
  4. Uuid
    20237c12-f6ff-cfc6-5bfb-744b7e71a9ce
    Citation
    PUBCHEM
    Doc type
    PUBCHEM
    Public domain
    true
Moieties
  1. Uuid
    e13e8dc3-c37f-daec-f1eb-e0b96a227265
    ID
    e13e8dc3-c37f-daec-f1eb-e0b96a227265
    Smiles
    Cc1ccc(cc1)C(=O)C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)NC
    Formula
    C17H23NO8
    Atropisomerism
    No
    Charge
    0
    Count
    1
    Stereochemistry
    EPIMERIC
    Defined stereo
    5
    Ez centers
    0
    Molecular weight
    369.3671
    Optical activity
    UNSPECIFIED
    Stereo centers
    6
    Molfile

    Marvin 01132111402D 26 27 0 0 1 0 999 V2000 13.4174 -2.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7029 -2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7029 -3.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4174 -4.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1320 -3.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1320 -2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9777 -4.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8569 -2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5819 -2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5819 -3.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3070 -2.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8569 -1.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3070 -4.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8482 -5.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5473 -4.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4735 -5.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4883 -3.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7745 -6.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8703 -6.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9810 -4.5942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9441 -5.2270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4514 -4.2461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3777 -5.5114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8850 -4.5304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3408 -6.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3070 -1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 26 1 0 0 0 0 24 13 1 1 0 0 0 14 24 1 0 0 0 0 14 23 1 0 0 0 0 20 15 1 1 0 0 0 21 16 1 6 0 0 0 22 17 1 6 0 0 0 18 25 1 0 0 0 0 19 25 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 1 0 0 0 M END

    Count amount
    Type
    MOL RATIO
    Average
    1
    Units
    MOL RATIO
    Uuid
    1d7d93e2-9bcd-475b-8b3b-6a623af57429
Structure
ID
f1b74b14-b07b-0e15-ff09-263cdc0613d4
Smiles
Cc1ccc(cc1)C(=O)C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)NC
Formula
C17H23NO8
Atropisomerism
No
Charge
0
Count
1
Stereochemistry
EPIMERIC
Defined stereo
5
Ez centers
0
Molecular weight
369.3671
Optical activity
UNSPECIFIED
Stereo centers
6
Molfile

Marvin 01132112322D 26 27 0 0 1 0 999 V2000 13.4174 -2.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7029 -2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7029 -3.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4174 -4.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1320 -3.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1320 -2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9777 -4.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8569 -2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5819 -2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5819 -3.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3070 -2.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8569 -1.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3070 -4.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8482 -5.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5473 -4.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4735 -5.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4883 -3.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7745 -6.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8703 -6.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9810 -4.5942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9441 -5.2270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4514 -4.2461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3777 -5.5114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8850 -4.5304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3408 -6.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3070 -1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 19 25 2 0 0 0 0 18 25 1 0 0 0 0 23 25 1 1 0 0 0 24 13 1 1 0 0 0 14 24 1 0 0 0 0 22 24 1 0 0 0 0 22 17 1 6 0 0 0 20 22 1 0 0 0 0 20 15 1 1 0 0 0 20 21 1 0 0 0 0 21 16 1 6 0 0 0 21 23 1 0 0 0 0 14 23 1 0 0 0 0 11 26 1 0 0 0 0 M END

References
8bb3dce8-252a-83cf-7cfc-02f76ac9a934
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Data from openFDA, FDA's public API. FDA says not to rely on it to make decisions about medical care and to treat every result as unvalidated; confirm against FDA's own record and the product labeling. Not medical or legal advice.