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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-04-06 16:22:16 UTC

Update Date

2021-09-14 15:45:18 UTC

HMDB ID

HMDB0012281

Secondary Accession Numbers

HMDB12281

Metabolite Identification

Common Name

Portulacaxanthin II

Description

Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization.

Structure

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


  Mrv0541 02241203542D          

 27 28  0  0  0  0            999 V2000
   14.7161   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8912   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4788   -9.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8912   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4788   -7.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6538   -7.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2413   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6538   -9.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4164   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -7.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8912   -6.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161   -6.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4788   -6.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1286  -10.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535  -10.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3660  -11.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1909  -11.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6034  -11.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4283  -11.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408  -11.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4283  -10.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6034  -10.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6656  -11.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3660   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1909   -9.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535   -9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END

HMDB0012281
     RDKit          3D
Portulacaxanthin II
 45 46  0  0  0  0  0  0  0  0999 V2000
   -6.0854    2.4107    3.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.5324    3.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091    3.4060    4.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    1.7533    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.8978    2.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.1217    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    1.0986    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    0.3507    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.3784    1.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.3341    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.4052   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -0.2049   -1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.1933   -1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.3549   -2.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -1.3019   -3.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -1.8751   -4.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.6791   -3.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.1553   -2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -1.7434    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -2.5083   -0.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -2.2398    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.3971    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -0.2402    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -1.0136    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966   -0.6851   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -2.1013   -0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    0.8371    1.8137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    4.3612    4.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    2.5900    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.6622    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.2308    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.1896    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    0.5462   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    1.4337   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    0.9462   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5727   -0.0492   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077   -1.4507   -5.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -2.4341   -4.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -1.4624   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -3.1961    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    1.1725   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687   -0.3660    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -0.8679    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -2.7929    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147    0.9825    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27  4  1  0
 18 12  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
M  END


  Mrv0541 02241203542D          

 27 28  0  0  0  0            999 V2000
   14.7161   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8912   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4788   -9.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8912   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4788   -7.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6538   -7.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2413   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6538   -9.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4164   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -7.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8912   -6.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161   -6.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4788   -6.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1286  -10.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535  -10.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3660  -11.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1909  -11.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6034  -11.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4283  -11.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408  -11.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4283  -10.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6034  -10.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6656  -11.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3660   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1909   -9.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535   -9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012281

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6+

> <INCHI_KEY>
MBFJCQLVRQZZOV-KRDOMJLVSA-N

> <FORMULA>
C18H18N2O7

> <MOLECULAR_WEIGHT>
374.3447

> <EXACT_MASS>
374.11140094

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73508128579728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
-0.2213766370792098

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9333881661825876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6325754153802112

> <JCHEM_PKA_STRONGEST_BASIC>
8.393484982110303

> <JCHEM_POLAR_SURFACE_AREA>
156.51999999999998

> <JCHEM_REFRACTIVITY>
94.91220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012281
     RDKit          3D
Portulacaxanthin II
 45 46  0  0  0  0  0  0  0  0999 V2000
   -6.0854    2.4107    3.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.5324    3.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091    3.4060    4.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    1.7533    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.8978    2.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.1217    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    1.0986    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    0.3507    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.3784    1.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.3341    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.4052   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -0.2049   -1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.1933   -1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.3549   -2.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -1.3019   -3.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -1.8751   -4.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.6791   -3.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.1553   -2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -1.7434    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -2.5083   -0.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -2.2398    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.3971    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -0.2402    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -1.0136    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966   -0.6851   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -2.1013   -0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    0.8371    1.8137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    4.3612    4.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    2.5900    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.6622    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.2308    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.1896    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    0.5462   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    1.4337   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    0.9462   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5727   -0.0492   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077   -1.4507   -5.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -2.4341   -4.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -1.4624   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -3.1961    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    1.1725   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687   -0.3660    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -0.8679    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -2.7929    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147    0.9825    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27  4  1  0
 18 12  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      27.470 -18.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.930 -18.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.160 -16.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.930 -15.479   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.160 -14.145   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      23.620 -14.145   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      22.850 -15.479   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.620 -16.813   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.311 -15.479   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      20.541 -14.145   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.541 -16.813   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.930 -12.811   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      27.470 -12.811   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      25.160 -11.479   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      28.240 -19.479   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      29.780 -19.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.550 -20.813   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.090 -20.813   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.860 -22.147   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.399 -22.147   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.169 -20.813   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.399 -19.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.860 -19.479   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      36.709 -20.813   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      30.550 -18.147   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      32.090 -18.147   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      29.780 -16.813   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    3    7                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    1   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   18   22                                                       
CONECT   24   21                                                            
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0012281
HETATM    1  O1  UNL     1      -6.085   2.411   3.713  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.838   2.532   3.674  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.209   3.406   4.535  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.069   1.753   2.722  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.762   1.898   2.700  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.958   1.122   1.747  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.657   1.099   1.884  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.166   0.351   0.971  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.453   0.378   1.181  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.397  -0.334   0.332  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.431   0.405  -0.974  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.352  -0.205  -1.945  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.671   0.193  -1.948  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.541  -0.355  -2.851  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.123  -1.302  -3.761  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.981  -1.875  -4.687  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.797  -1.679  -3.732  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.889  -1.155  -2.844  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.048  -1.743   0.171  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.794  -2.508  -0.474  1.00  0.00           O  
HETATM   21  O5  UNL     1       0.889  -2.240   0.733  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.637   0.397   0.670  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.895  -0.240   1.300  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.620  -1.014   0.286  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.797  -0.685  -0.009  1.00  0.00           O  
HETATM   26  O7  UNL     1      -4.064  -2.101  -0.370  1.00  0.00           O  
HETATM   27  N2  UNL     1      -4.714   0.837   1.814  1.00  0.00           N  
HETATM   28  H1  UNL     1      -4.054   4.361   4.217  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.241   2.590   3.379  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.178   1.662   2.713  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.138  -0.231   0.131  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.397  -0.190   0.829  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.408   0.546  -1.386  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.833   1.434  -0.737  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.025   0.946  -1.232  1.00  0.00           H  
HETATM   36  H9  UNL     1       6.573  -0.049  -2.860  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.108  -1.451  -5.610  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.447  -2.434  -4.452  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.837  -1.462  -2.831  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.699  -3.196   0.921  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.036   1.172  -0.047  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.069  -0.366   0.146  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.528  -0.868   2.139  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.596  -2.793   0.194  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.715   0.982   1.571  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5    5   27
CONECT    5    6   29
CONECT    6    7    7   22
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10
CONECT   10   11   19   32
CONECT   11   12   33   34
CONECT   12   13   13   18
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   17
CONECT   16   37
CONECT   17   18   18   38
CONECT   18   39
CONECT   19   20   20   21
CONECT   21   40
CONECT   22   23   41   42
CONECT   23   24   27   43
CONECT   24   25   25   26
CONECT   26   44
CONECT   27   45
END

HMDB0012281
     RDKit          3D
Portulacaxanthin II
 45 46  0  0  0  0  0  0  0  0999 V2000
   -6.0854    2.4107    3.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.5324    3.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091    3.4060    4.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    1.7533    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.8978    2.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.1217    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    1.0986    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    0.3507    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.3784    1.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.3341    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.4052   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -0.2049   -1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.1933   -1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.3549   -2.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -1.3019   -3.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -1.8751   -4.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.6791   -3.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.1553   -2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -1.7434    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -2.5083   -0.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -2.2398    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.3971    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -0.2402    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -1.0136    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966   -0.6851   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -2.1013   -0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    0.8371    1.8137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    4.3612    4.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    2.5900    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.6622    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.2308    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.1896    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    0.5462   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    1.4337   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    0.9462   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5727   -0.0492   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077   -1.4507   -5.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -2.4341   -4.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -1.4624   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -3.1961    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    1.1725   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687   -0.3660    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -0.8679    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -2.7929    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147    0.9825    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27  4  1  0
 18 12  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Tyrosine-betaxanthin	HMDB
(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₁₈H₁₈N₂O₇

Average Molecular Weight

374.3447

Monoisotopic Molecular Weight

374.11140094

IUPAC Name

(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6+

InChI Key

MBFJCQLVRQZZOV-KRDOMJLVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Tetrahydropyridine
Monocyclic benzene moiety
Hydropyridine
Benzenoid
Amino acid
Shiff base
Aldimine
Carboxylic acid
Secondary aliphatic amine
Enamine
Azacycle
Secondary amine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organic oxygen compound
Imine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.079 g/L	ALOGPS
logP	1.75	ALOGPS
logP	-0.22	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.63	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.91 m³·mol⁻¹	ChemAxon
Polarizability	35.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.133	30932474
DeepCCS	[M-H]-	181.775	30932474
DeepCCS	[M-2H]-	215.884	30932474
DeepCCS	[M+Na]+	191.332	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Portulacaxanthin II	OC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O	5330.2	Standard polar	33892256
Portulacaxanthin II	OC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O	2287.4	Standard non polar	33892256
Portulacaxanthin II	OC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O	3974.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Portulacaxanthin II,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	3613.3	Semi standard non polar	33892256
Portulacaxanthin II,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(/N=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(=O)O)C=C1	3663.5	Semi standard non polar	33892256
Portulacaxanthin II,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O)N1	3576.6	Semi standard non polar	33892256
Portulacaxanthin II,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O)C=C2)C(=O)O)C=C(C(=O)O)N1	3585.6	Semi standard non polar	33892256
Portulacaxanthin II,1TMS,isomer #5	C[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC1C(=O)O	3563.2	Semi standard non polar	33892256
Portulacaxanthin II,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	3549.5	Semi standard non polar	33892256
Portulacaxanthin II,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O)C=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	3477.8	Semi standard non polar	33892256
Portulacaxanthin II,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1	3463.7	Semi standard non polar	33892256
Portulacaxanthin II,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1	3465.1	Semi standard non polar	33892256
Portulacaxanthin II,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	3475.7	Semi standard non polar	33892256
Portulacaxanthin II,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CC(C(=O)O)N1	3509.8	Semi standard non polar	33892256
Portulacaxanthin II,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)C=C(C(=O)O)N1	3529.5	Semi standard non polar	33892256
Portulacaxanthin II,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(/N=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(=O)O)C=C1	3554.7	Semi standard non polar	33892256
Portulacaxanthin II,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1	3453.5	Semi standard non polar	33892256
Portulacaxanthin II,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C	3475.6	Semi standard non polar	33892256
Portulacaxanthin II,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1	3448.6	Semi standard non polar	33892256
Portulacaxanthin II,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3395.1	Semi standard non polar	33892256
Portulacaxanthin II,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1	3463.0	Semi standard non polar	33892256
Portulacaxanthin II,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	3477.2	Semi standard non polar	33892256
Portulacaxanthin II,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1	3380.7	Semi standard non polar	33892256
Portulacaxanthin II,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1[Si](C)(C)C	3396.5	Semi standard non polar	33892256
Portulacaxanthin II,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1	3397.4	Semi standard non polar	33892256
Portulacaxanthin II,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1	3443.6	Semi standard non polar	33892256
Portulacaxanthin II,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C	3478.0	Semi standard non polar	33892256
Portulacaxanthin II,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	3481.9	Semi standard non polar	33892256
Portulacaxanthin II,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1	3408.1	Semi standard non polar	33892256
Portulacaxanthin II,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1[Si](C)(C)C	3399.3	Semi standard non polar	33892256
Portulacaxanthin II,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1	3407.2	Semi standard non polar	33892256
Portulacaxanthin II,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3329.2	Semi standard non polar	33892256
Portulacaxanthin II,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3415.9	Semi standard non polar	33892256
Portulacaxanthin II,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3375.0	Semi standard non polar	33892256
Portulacaxanthin II,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2825.5	Standard non polar	33892256
Portulacaxanthin II,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3881.1	Standard polar	33892256
Portulacaxanthin II,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	3851.2	Semi standard non polar	33892256
Portulacaxanthin II,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(/N=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(=O)O)C=C1	3896.0	Semi standard non polar	33892256
Portulacaxanthin II,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O)N1	3804.6	Semi standard non polar	33892256
Portulacaxanthin II,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O)C=C2)C(=O)O)C=C(C(=O)O)N1	3816.5	Semi standard non polar	33892256
Portulacaxanthin II,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC1C(=O)O	3842.7	Semi standard non polar	33892256
Portulacaxanthin II,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	4026.9	Semi standard non polar	33892256
Portulacaxanthin II,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O)C=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3954.8	Semi standard non polar	33892256
Portulacaxanthin II,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1	3910.0	Semi standard non polar	33892256
Portulacaxanthin II,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1	3919.4	Semi standard non polar	33892256
Portulacaxanthin II,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	3959.5	Semi standard non polar	33892256
Portulacaxanthin II,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)CC(C(=O)O)N1	3987.7	Semi standard non polar	33892256
Portulacaxanthin II,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C(C(=O)O)N1	3987.9	Semi standard non polar	33892256
Portulacaxanthin II,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(/N=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(=O)O)C=C1	4031.8	Semi standard non polar	33892256
Portulacaxanthin II,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	3884.7	Semi standard non polar	33892256
Portulacaxanthin II,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3958.0	Semi standard non polar	33892256
Portulacaxanthin II,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1	4133.9	Semi standard non polar	33892256
Portulacaxanthin II,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4075.1	Semi standard non polar	33892256
Portulacaxanthin II,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1	4133.5	Semi standard non polar	33892256
Portulacaxanthin II,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	4194.3	Semi standard non polar	33892256
Portulacaxanthin II,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	4004.5	Semi standard non polar	33892256
Portulacaxanthin II,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4101.1	Semi standard non polar	33892256
Portulacaxanthin II,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1	4102.0	Semi standard non polar	33892256
Portulacaxanthin II,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	4108.8	Semi standard non polar	33892256
Portulacaxanthin II,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4177.8	Semi standard non polar	33892256
Portulacaxanthin II,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4173.0	Semi standard non polar	33892256
Portulacaxanthin II,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	4260.4	Semi standard non polar	33892256
Portulacaxanthin II,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4315.3	Semi standard non polar	33892256
Portulacaxanthin II,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1	4331.3	Semi standard non polar	33892256
Portulacaxanthin II,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4174.9	Semi standard non polar	33892256
Portulacaxanthin II,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4300.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Portulacaxanthin II GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2935000000-63da66d3c21c5ad9bee6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Portulacaxanthin II GC-MS (4 TMS) - 70eV, Positive	splash10-0002-7622189000-c172f7a7c11e7495a482	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Portulacaxanthin II 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 - Portulacaxanthin II 10V, Positive-QTOF	splash10-056r-0209000000-fc4975e1e299f159766b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Portulacaxanthin II 20V, Positive-QTOF	splash10-0kc6-0924000000-889c66a4b1c0d13090e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Portulacaxanthin II 40V, Positive-QTOF	splash10-0a4i-3900000000-96b8325f01750e55a3c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Portulacaxanthin II 10V, Negative-QTOF	splash10-00di-0019000000-f17fcecdea5740aa6a01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Portulacaxanthin II 20V, Negative-QTOF	splash10-0c30-0369000000-dd49d12eb56ce1705556	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Portulacaxanthin II 40V, Negative-QTOF	splash10-00si-5910000000-cfc203bb338c72db28e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Portulacaxanthin II 10V, Positive-QTOF	splash10-004i-0009000000-86324c4b89f5c5f942c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Portulacaxanthin II 20V, Positive-QTOF	splash10-01u0-0479000000-e868d4ee5a1d67f5fbb4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Portulacaxanthin II 40V, Positive-QTOF	splash10-0mjj-1941000000-8ea5a0b1178896c8d1a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Portulacaxanthin II 10V, Negative-QTOF	splash10-00c0-0039000000-ecc3d799b126db513783	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Portulacaxanthin II 20V, Negative-QTOF	splash10-00c0-0159000000-c5f05401670636b6f2fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Portulacaxanthin II 40V, Negative-QTOF	splash10-006x-7391000000-d93e54266a51bb0129d0	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Not Available	22624806	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

FDB028912

KNApSAcK ID

C00001604

Chemspider ID

35032429

KEGG Compound ID

Not Available

BioCyc ID

CPD-8670

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

Not Available

Showing metabocard for Portulacaxanthin II (HMDB0012281)

MOL for HMDB0012281 (Portulacaxanthin II)

3D MOL for HMDB0012281 (Portulacaxanthin II)

3D SDF for HMDB0012281 (Portulacaxanthin II)

3D-SDF for HMDB0012281 (Portulacaxanthin II)

PDB for HMDB0012281 (Portulacaxanthin II)

3D PDB for HMDB0012281 (Portulacaxanthin II)

SMILES for HMDB0012281 (Portulacaxanthin II)

INCHI for HMDB0012281 (Portulacaxanthin II)

Structure for HMDB0012281 (Portulacaxanthin II)

3D Structure for HMDB0012281 (Portulacaxanthin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra