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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:54:28 UTC

Update Date

2021-09-26 23:02:27 UTC

HMDB ID

HMDB0250799

Secondary Accession Numbers

None

Metabolite Identification

Common Name

D-Tetrahydropalmatine

Description

3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton. Based on a literature review very few articles have been published on 3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-tetrahydropalmatine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Tetrahydropalmatine 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

  Mrv1533004171512392D          

 26 29  0  0  0  0            999 V2000
   -4.0337   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -3.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -4.2452    0.0000 C   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  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0250799
     RDKit          3D
D-Tetrahydropalmatine
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.4859    0.7008   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793    0.6642   -0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    0.5349   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    0.4420   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    0.3125   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.2811   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.3744    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    0.5035    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    0.6042    2.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    0.5733    3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    0.1400    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -0.0553    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -0.0320    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.6695    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.6402    1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -0.0974    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929   -0.1555    0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419    0.5661    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -0.8140    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -1.5600   -1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -0.9151   -2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.7625    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -1.5092   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.9181   -0.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -0.6099   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    0.2057   -2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -0.3464   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285    1.1037   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    1.3113   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    0.4619   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    0.3494    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -0.4213    3.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    0.8197    4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    1.3733    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.1286   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.7983    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -1.0346    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    1.2414    2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    1.1676    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6957    0.3659    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269    0.2679    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791    1.6644    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -0.0638   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -1.6378   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955   -0.4907   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -1.6858   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -2.5369   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -0.1267   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.5850   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    1.2494   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   -0.1926   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  8  3  1  0
 24 11  1  0
 26  5  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END

  Mrv1533004171512392D          

 26 29  0  0  0  0            999 V2000
   -4.0337   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -3.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -4.2452    0.0000 C   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  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250799

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1OC)C1CC3=C(CN1CC2)C(OC)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3

> <INCHI_KEY>
AEQDJSLRWYMAQI-UHFFFAOYSA-N

> <FORMULA>
C21H25NO4

> <MOLECULAR_WEIGHT>
355.434

> <EXACT_MASS>
355.178358289

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25559190580281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.1479747203333344

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.944725834318273

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
101.35549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmatine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250799
     RDKit          3D
D-Tetrahydropalmatine
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.4859    0.7008   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793    0.6642   -0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    0.5349   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    0.4420   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    0.3125   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.2811   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.3744    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    0.5035    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    0.6042    2.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    0.5733    3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    0.1400    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -0.0553    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -0.0320    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.6695    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.6402    1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -0.0974    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929   -0.1555    0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419    0.5661    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -0.8140    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -1.5600   -1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -0.9151   -2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.7625    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -1.5092   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.9181   -0.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -0.6099   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    0.2057   -2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -0.3464   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285    1.1037   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    1.3113   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    0.4619   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    0.3494    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -0.4213    3.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    0.8197    4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    1.3733    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.1286   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.7983    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -1.0346    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    1.2414    2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    1.1676    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6957    0.3659    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269    0.2679    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791    1.6644    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -0.0638   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -1.6378   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955   -0.4907   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -1.6858   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -2.5369   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -0.1267   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.5850   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    1.2494   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   -0.1926   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  8  3  1  0
 24 11  1  0
 26  5  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -7.530  -1.813   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.026  -3.268   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.513  -3.559   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.009  -5.014   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.497  -5.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.993  -6.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.481  -7.051   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.472  -5.887   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.040  -6.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.048  -5.014   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.544  -3.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.032  -3.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.977  -4.432   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.489  -4.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.993  -2.686   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.505  -2.395   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.009  -0.940   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.521  -0.649   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.552  -2.395   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.064  -2.686   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.568  -4.141   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.081  -4.432   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.089  -3.268   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.560  -5.305   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.064  -6.760   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.056  -7.924   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    3   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   11   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   10   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0258901
HETATM    1  C1  UNL     1       6.571  -0.393   1.575  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.936  -0.222   0.300  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.549  -0.200   0.255  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.791  -0.341   1.417  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.440  -0.311   1.306  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.833  -0.143   0.058  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.567  -0.003  -1.100  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.941  -0.036  -0.972  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.724   0.099  -2.096  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.183   0.272  -3.392  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.341  -0.129   0.083  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.178   0.159  -1.290  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.675   0.111  -1.204  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.442  -0.408  -2.226  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.811  -0.409  -2.053  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.410   0.088  -0.902  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.801   0.056  -0.793  1.00  0.00           O  
HETATM   18  C15 UNL     1      -6.580  -0.475  -1.842  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.608   0.598   0.098  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.204   1.096   1.251  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.470   0.300   2.384  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.229   0.614  -0.045  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.441   1.173   1.064  1.00  0.00           C  
HETATM   24  N1  UNL     1      -0.069   0.800   1.079  1.00  0.00           N  
HETATM   25  C20 UNL     1       0.296   0.352   2.386  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.543  -0.448   2.462  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.652  -0.604   1.445  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.154  -1.301   2.100  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.376   0.455   2.234  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.287  -0.468   2.368  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.063   0.122  -2.035  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.332   1.008  -3.362  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.755  -0.656  -3.802  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.918   0.717  -4.092  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.019  -1.137   0.377  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.178  -0.653  -1.959  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.084   1.169  -1.651  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.938  -0.780  -3.094  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.418  -0.809  -2.840  1.00  0.00           H  
HETATM   40  H14 UNL     1      -6.199  -1.498  -2.113  1.00  0.00           H  
HETATM   41  H15 UNL     1      -7.622  -0.648  -1.487  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.535   0.135  -2.765  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.395   0.877   3.331  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.506  -0.089   2.261  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.807  -0.590   2.439  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.491   2.298   0.981  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.932   0.866   2.004  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.569  -0.204   2.807  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.431   1.270   3.028  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.147  -0.161   3.371  1.00  0.00           H  
HETATM   51  H25 UNL     1       1.258  -1.519   2.651  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   26
CONECT    6    7   11
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   10
CONECT   10   32   33   34
CONECT   11   12   24   35
CONECT   12   13   36   37
CONECT   13   14   14   22
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   19
CONECT   17   18
CONECT   18   40   41   42
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   43   44   45
CONECT   22   23
CONECT   23   24   46   47
CONECT   24   25
CONECT   25   26   48   49
CONECT   26   50   51
END

HMDB0250799
     RDKit          3D
D-Tetrahydropalmatine
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.4859    0.7008   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793    0.6642   -0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    0.5349   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    0.4420   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    0.3125   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.2811   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.3744    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    0.5035    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    0.6042    2.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    0.5733    3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    0.1400    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -0.0553    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -0.0320    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.6695    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.6402    1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -0.0974    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929   -0.1555    0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419    0.5661    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -0.8140    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -1.5600   -1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -0.9151   -2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.7625    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -1.5092   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.9181   -0.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -0.6099   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    0.2057   -2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -0.3464   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285    1.1037   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    1.3113   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    0.4619   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    0.3494    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -0.4213    3.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    0.8197    4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    1.3733    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.1286   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.7983    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -1.0346    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    1.2414    2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    1.1676    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6957    0.3659    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269    0.2679    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791    1.6644    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -0.0638   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -1.6378   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955   -0.4907   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -1.6858   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -2.5369   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -0.1267   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.5850   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    1.2494   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   -0.1926   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  8  3  1  0
 24 11  1  0
 26  5  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+/-)-tetrahydropalmatine	ChEMBL
5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo(a,g)quinolizine	MeSH
HCL(+-)-Isomer OF tetrahydropalmatine	MeSH
HCL(R)-Isomer OF tetrahydropalmatine	MeSH
(+-)-Isomer OF tetrahydropalmatine	MeSH
HCL OF Tetrahydropalmatine	MeSH
HCL(S)-Isomer OF tetrahydropalmatine	MeSH
Rotundium	MeSH
Gindarin	MeSH
Tetrahydropalmitine	MeSH
(S)-Isomer OF tetrahydropalmatine	MeSH
Corydalis b	MeSH
Levo-tetrahydropalmatine	MeSH
Rotundine	MeSH
(R)-Isomer
corydalis b OF tetrahydropalmatine
(R)-Isomer; corydalis b OF tetrahydropalmatine	MeSH

Chemical Formula

C₂₁H₂₅NO₄

Average Molecular Weight

355.434

Monoisotopic Molecular Weight

355.178358289

IUPAC Name

3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene

Traditional Name

palmatine

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)C1CC3=C(CN1CC2)C(OC)=C(OC)C=C3

InChI Identifier

InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3

InChI Key

AEQDJSLRWYMAQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Protoberberine alkaloids and derivatives

Sub Class

Not Available

Direct Parent

Protoberberine alkaloids and derivatives

Alternative Parents

Substituents

Protoberberine skeleton
Tetrahydroprotoberberine skeleton
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Ether
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (TETRAHYDROPALMATINE )

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	3.09	ALOGPS
logP	3.15	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.36 m³·mol⁻¹	ChemAxon
Polarizability	40.26 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	185.843	30932474
DeepCCS	[M-H]-	183.485	30932474
DeepCCS	[M-2H]-	217.749	30932474
DeepCCS	[M+Na]+	192.976	30932474
AllCCS	[M+H]+	188.5	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-Tetrahydropalmatine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-0559000000-0e1b0be0df9c29a4d2fe	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Tetrahydropalmatine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Tetrahydropalmatine 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 - D-Tetrahydropalmatine 10V, Positive-QTOF	splash10-0a4i-0009000000-f75a89c806438ef55160	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tetrahydropalmatine 20V, Positive-QTOF	splash10-0a4i-0009000000-4195d6df345cdd31e72e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tetrahydropalmatine 40V, Positive-QTOF	splash10-0avl-0394000000-8db77317a47380d7d24d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tetrahydropalmatine 10V, Negative-QTOF	splash10-0udi-0009000000-ba4d0ebdacd05b5744d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tetrahydropalmatine 20V, Negative-QTOF	splash10-0udi-0029000000-0afec4264f4f3b03c567	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tetrahydropalmatine 40V, Negative-QTOF	splash10-0q33-0096000000-517723fbbb0521056ca8	2021-10-12	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

5224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 D-Tetrahydropalmatine (HMDB0250799)

MOL for HMDB0250799 (D-Tetrahydropalmatine)

3D MOL for HMDB0250799 (D-Tetrahydropalmatine)

3D SDF for HMDB0250799 (D-Tetrahydropalmatine)

3D-SDF for HMDB0250799 (D-Tetrahydropalmatine)

PDB for HMDB0250799 (D-Tetrahydropalmatine)

3D PDB for HMDB0250799 (D-Tetrahydropalmatine)

SMILES for HMDB0250799 (D-Tetrahydropalmatine)

INCHI for HMDB0250799 (D-Tetrahydropalmatine)

Structure for HMDB0250799 (D-Tetrahydropalmatine)

3D Structure for HMDB0250799 (D-Tetrahydropalmatine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra