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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:52:35 UTC

Update Date

2021-09-23 21:52:36 UTC

HMDB ID

HMDB0302931

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Methylrosmaricine

Description

N-methylrosmaricine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). N-methylrosmaricine can be found in rosemary, which makes N-methylrosmaricine a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533004241508092D          

 26 29  0  0  0  0            999 V2000
    3.8976    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    2.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    1.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -0.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   -0.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    0.0329    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0302931
     RDKit          3D
N-Methylrosmaricine
 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.4098    4.0425   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    2.6977   -0.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.7328    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.4925    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    0.7326   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -0.2408   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.1259   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    0.6824   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.5639    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -1.5110    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -2.5227    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -1.7384    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -2.9667    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -0.7420    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.8933    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -2.1380    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -2.1210    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -1.5141   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.2091   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.3527   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    0.9106   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.0652    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.4125    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.1814    2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.1636    2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -0.7844    3.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    4.1508   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    4.8460   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    4.1061    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    2.4850   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    2.2405    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    1.7212   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    1.2312    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    0.7414   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.0088   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    1.6814   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -0.3854    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -0.1028    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526   -1.6434    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -3.4508    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -3.7905    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -2.3968    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -3.0699    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106   -3.1804    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -1.6840    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -1.2807   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -2.2540   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    0.3427   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -1.3963   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -0.2204   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.6596   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357    1.2611    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    0.5090   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    0.0304    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    2.2255    0.6369 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23  3  1  0
 14  4  1  0
 22 15  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
M  END


  Mrv1533004241508092D          

 26 29  0  0  0  0            999 V2000
    3.8976    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    2.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    1.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -0.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   -0.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    0.0329    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302931

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO4/c1-10(2)11-9-12-13(16(24)15(11)23)21-8-6-7-20(3,4)18(21)17(14(12)22-5)26-19(21)25/h9-10,14,17-18,22-24H,6-8H2,1-5H3

> <INCHI_KEY>
RCODLXKABFVUOP-UHFFFAOYSA-N

> <FORMULA>
C21H29NO4

> <MOLECULAR_WEIGHT>
359.466

> <EXACT_MASS>
359.209658418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.33764005092699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-11,11-dimethyl-8-(methylamino)-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.651359452626127

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.87072312111792

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.256388889197742

> <JCHEM_PKA_STRONGEST_BASIC>
8.000828586478606

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
99.14569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-isopropyl-11,11-dimethyl-8-(methylamino)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302931
     RDKit          3D
N-Methylrosmaricine
 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.4098    4.0425   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    2.6977   -0.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.7328    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.4925    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    0.7326   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -0.2408   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.1259   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    0.6824   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.5639    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -1.5110    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -2.5227    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -1.7384    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -2.9667    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -0.7420    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.8933    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -2.1380    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -2.1210    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -1.5141   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.2091   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.3527   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    0.9106   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.0652    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.4125    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.1814    2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.1636    2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -0.7844    3.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    4.1508   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    4.8460   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    4.1061    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    2.4850   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    2.2405    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    1.7212   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    1.2312    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    0.7414   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.0088   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    1.6814   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -0.3854    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -0.1028    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526   -1.6434    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -3.4508    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -3.7905    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -2.3968    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -3.0699    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106   -3.1804    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -1.6840    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -1.2807   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -2.2540   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    0.3427   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -1.3963   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -0.2204   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.6596   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357    1.2611    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    0.5090   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    0.0304    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    2.2255    0.6369 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23  3  1  0
 14  4  1  0
 22 15  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.275   6.439   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.827   5.002   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.858   3.805   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.359   4.159   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.148   3.208   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.136   1.668   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.744   1.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.333   0.699   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.218  -0.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.740   0.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.378   1.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.493   2.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.254   3.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.178   4.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.971   2.196   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.837   1.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.695  -0.249   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.016  -1.631   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.231  -0.145   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.089  -1.424   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.910   1.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.052   2.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.516   2.412   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.446   1.340   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.125   2.723   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.304   0.061   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15   16                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12    4    8                                                  
CONECT   16    8   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22    3   16                                                  
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0302931
HETATM    1  C1  UNL     1      -0.410   4.043  -0.242  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.030   2.698  -0.705  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.217   1.733   0.298  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.621   0.492   0.206  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.936   0.733  -0.205  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.911  -0.241  -0.201  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.322   0.126  -0.415  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.727   0.682  -1.739  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.307  -0.564   0.426  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.489  -1.511   0.249  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.399  -2.523   0.289  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.192  -1.738   0.641  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.807  -2.967   1.059  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.199  -0.742   0.634  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.154  -0.893   1.081  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.859  -2.138   1.222  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.332  -2.121   0.794  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.556  -1.514  -0.534  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.775  -0.209  -0.779  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.096  -0.353  -2.068  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.827   0.911  -0.959  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.114   0.065   0.450  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.550   1.412   0.808  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.423   1.181   2.225  1.00  0.00           O  
HETATM   25  C21 UNL     1      -1.144  -0.164   2.447  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.912  -0.784   3.513  1.00  0.00           O  
HETATM   27  H1  UNL     1      -1.497   4.151  -0.159  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.113   4.846  -0.805  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.006   4.106   0.813  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.547   2.485  -1.598  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.326   2.241   1.210  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.262   1.721  -0.552  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.290   1.231   0.216  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.857   0.741  -2.433  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.518   0.009  -2.166  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.172   1.681  -1.667  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.060  -0.385   1.520  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.346  -0.103   0.293  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.353  -1.643   0.277  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.309  -3.451   0.569  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.394  -3.791   1.113  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.924  -2.397   2.306  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.469  -3.070   0.763  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.711  -3.180   0.744  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.961  -1.684   1.626  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.658  -1.281  -0.594  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.381  -2.254  -1.316  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.292   0.343  -2.334  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.736  -1.396  -2.229  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.886  -0.220  -2.875  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.334   1.660  -1.587  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.136   1.261   0.022  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.696   0.509  -1.513  1.00  0.00           H  
HETATM   54  H28 UNL     1      -2.995   0.030   1.228  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.293   2.226   0.637  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30
CONECT    3    4   23   31
CONECT    4    5    5   14
CONECT    5    6   32
CONECT    6    7   10   10
CONECT    7    8    9   33
CONECT    8   34   35   36
CONECT    9   37   38   39
CONECT   10   11   12
CONECT   11   40
CONECT   12   13   14   14
CONECT   13   41
CONECT   14   15
CONECT   15   16   22   25
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   21   22
CONECT   20   48   49   50
CONECT   21   51   52   53
CONECT   22   23   54
CONECT   23   24   55
CONECT   24   25
CONECT   25   26   26
END

HMDB0302931
     RDKit          3D
N-Methylrosmaricine
 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.4098    4.0425   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    2.6977   -0.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.7328    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.4925    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    0.7326   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -0.2408   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.1259   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    0.6824   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.5639    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -1.5110    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -2.5227    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -1.7384    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -2.9667    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -0.7420    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.8933    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -2.1380    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -2.1210    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -1.5141   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.2091   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.3527   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    0.9106   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.0652    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.4125    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.1814    2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.1636    2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -0.7844    3.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    4.1508   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    4.8460   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    4.1061    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    2.4850   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    2.2405    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    1.7212   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    1.2312    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    0.7414   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.0088   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    1.6814   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -0.3854    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -0.1028    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526   -1.6434    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -3.4508    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -3.7905    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -2.3968    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -3.0699    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106   -3.1804    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -1.6840    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -1.2807   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -2.2540   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    0.3427   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -1.3963   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -0.2204   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.6596   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357    1.2611    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    0.5090   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    0.0304    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    2.2255    0.6369 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23  3  1  0
 14  4  1  0
 22 15  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₉NO₄

Average Molecular Weight

359.466

Monoisotopic Molecular Weight

359.209658418

IUPAC Name

3,4-dihydroxy-11,11-dimethyl-8-(methylamino)-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

Traditional Name

3,4-dihydroxy-5-isopropyl-11,11-dimethyl-8-(methylamino)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

CAS Registry Number

Not Available

SMILES

CNC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C

InChI Identifier

InChI=1S/C21H29NO4/c1-10(2)11-9-12-13(16(24)15(11)23)21-8-6-7-20(3,4)18(21)17(14(12)22-5)26-19(21)25/h9-10,14,17-18,22-24H,6-8H2,1-5H3

InChI Key

RCODLXKABFVUOP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Phenanthrene
Benzoxepine
Tetralin
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Amino acid or derivatives
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Secondary aliphatic amine
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Secondary amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Rosemary (FooDB: FOOD00159)

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	2.74	ALOGPS
logP	3.65	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.15 m³·mol⁻¹	ChemAxon
Polarizability	39.34 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
AllCCS	[M+H]+	185.839	32859911
AllCCS	[M+H-H2O]+	183.112	32859911
AllCCS	[M+Na]+	189.076	32859911
AllCCS	[M+NH4]+	188.355	32859911
AllCCS	[M-H]-	194.11	32859911
AllCCS	[M+Na-2H]-	194.443	32859911
AllCCS	[M+HCOO]-	194.955	32859911
DeepCCS	[M-2H]-	227.266	30932474
DeepCCS	[M+Na]+	202.677	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Methylrosmaricine,3TMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2N(C)[Si](C)(C)C	2840.7	Semi standard non polar	33892256
N-Methylrosmaricine,3TMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2N(C)[Si](C)(C)C	2959.7	Standard non polar	33892256
N-Methylrosmaricine,3TMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2N(C)[Si](C)(C)C	3017.3	Standard polar	33892256
N-Methylrosmaricine,3TBDMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2N(C)[Si](C)(C)C(C)(C)C	3475.3	Semi standard non polar	33892256
N-Methylrosmaricine,3TBDMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2N(C)[Si](C)(C)C(C)(C)C	3562.1	Standard non polar	33892256
N-Methylrosmaricine,3TBDMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2N(C)[Si](C)(C)C(C)(C)C	3339.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 10V, Positive-QTOF	splash10-03di-0009000000-2ecb7d16932e1ebee206	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 20V, Positive-QTOF	splash10-03xr-2339000000-177f9d3655dcde5a23e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 40V, Positive-QTOF	splash10-06sr-2393000000-c3f9e760d8ae1c54fbe7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 10V, Negative-QTOF	splash10-0a4i-0009000000-081ac50478e14c140dbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 20V, Negative-QTOF	splash10-0a4i-0009000000-1b448af5d185d0ec0756	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 40V, Negative-QTOF	splash10-03di-4895000000-48ace129f50944db3115	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 10V, Positive-QTOF	splash10-03di-0009000000-5e929a87fe557e7e4904	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 20V, Positive-QTOF	splash10-03di-0009000000-957b0f6fffb515629fac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 40V, Positive-QTOF	splash10-03e9-0796000000-6fda5200f442b6552173	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 10V, Negative-QTOF	splash10-0a4i-0009000000-9ba317779b1c42f25dfe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 20V, Negative-QTOF	splash10-0a4i-0009000000-d032778a9aee8ea12da6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylrosmaricine 40V, Negative-QTOF	splash10-0a4i-0029000000-efb4bc8da61d4007d87f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006941

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

330878

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

Not Available

Showing metabocard for N-Methylrosmaricine (HMDB0302931)

MOL for HMDB0302931 (N-Methylrosmaricine)

3D MOL for HMDB0302931 (N-Methylrosmaricine)

3D SDF for HMDB0302931 (N-Methylrosmaricine)

3D-SDF for HMDB0302931 (N-Methylrosmaricine)

PDB for HMDB0302931 (N-Methylrosmaricine)

3D PDB for HMDB0302931 (N-Methylrosmaricine)

SMILES for HMDB0302931 (N-Methylrosmaricine)

INCHI for HMDB0302931 (N-Methylrosmaricine)

Structure for HMDB0302931 (N-Methylrosmaricine)

3D Structure for HMDB0302931 (N-Methylrosmaricine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra