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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:16:00 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062413

Secondary Accession Numbers

HMDB62413

Metabolite Identification

Common Name

5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate

Description

5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate, also known as Phorbol 12-(2-methylamino)benzoate 13-acetate or CCRIS 7233, is classified as a member of the Phorbol esters. Phorbol esters are tigliane diterpenoids which are esters of phorbol. 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate is considered to be practically insoluble (in water) and relatively neutral

Structure

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


  Mrv1652303211707152D          

 44 48  0  0  1  0            999 V2000
    0.6683   -0.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -1.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6590   -1.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4463   -1.0076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -1.1075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0833   -0.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283   -2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -1.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6296   -1.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -1.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7401   -2.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -2.6460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7436   -3.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2213   -5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -5.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -4.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7331   -1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
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 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0062413
     RDKit          3D
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate
 76 80  0  0  0  0  0  0  0  0999 V2000
    4.8871    0.7232    2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.5579    1.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    0.9396    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    1.4415    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166    1.8273   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.7092   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    1.2258   -2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.8312   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    0.3360   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    0.2774   -2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 73  1  0
 38 74  1  0
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 38 76  1  0
M  END


  Mrv1652303211707152D          

 44 48  0  0  1  0            999 V2000
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    2.4256    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3075   -4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -5.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -6.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -5.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -4.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.2310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0137   -2.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -2.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -3.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -1.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062413

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(OC(=O)C3=CC=CC=C3NC)[C@@]1(OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO8/c1-15-11-22-28(36,24(15)34)13-18(14-32)12-20-23-27(4,5)30(23,39-17(3)33)25(16(2)29(20,22)37)38-26(35)19-9-7-8-10-21(19)31-6/h7-12,16,20,22-23,25,31-32,36-37H,13-14H2,1-6H3/t16-,20+,22-,23-,25-,28-,29-,30-/m1/s1

> <INCHI_KEY>
UPAIGGMQTARRMN-CSSCWBSHSA-N

> <FORMULA>
C30H37NO8

> <MOLECULAR_WEIGHT>
539.625

> <EXACT_MASS>
539.251917155

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.2697864743419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.278320641999999

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933210389400198

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.570369306456584

> <JCHEM_PKA_STRONGEST_BASIC>
2.1295415475023556

> <JCHEM_POLAR_SURFACE_AREA>
142.39000000000001

> <JCHEM_REFRACTIVITY>
144.9447

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062413
     RDKit          3D
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate
 76 80  0  0  0  0  0  0  0  0999 V2000
    4.8871    0.7232    2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.5579    1.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    0.9396    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    1.4415    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166    1.8273   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.7092   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    1.2258   -2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.8312   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    0.3360   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    0.2774   -2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -0.1155   -0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -0.5792   -0.4408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3634    0.5428   -0.0264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1069    1.8117   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.0672   -0.4883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5349   -0.5718   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -0.9687    0.5684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5205   -1.2740    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234   -0.4534    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886   -0.9484    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484   -2.2306    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    0.9559    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.6626    0.6813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2652    1.8634    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    2.9989    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354    3.8039    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    3.2116   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    4.5304   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    2.0972   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    1.0404   -0.5955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1689   -2.1137    0.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0448   -2.3310    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -1.4394    2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -3.8168    1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -1.9134   -0.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7865   -2.9904   -0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -3.2045   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -4.3138   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -2.5199    0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    0.4611    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    0.1715    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    1.8112    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    0.1816    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    1.5214    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184    2.2139   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    2.0006   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    1.1484   -3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -0.5456   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    0.6033    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    1.7819   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.7130   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    1.9738   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -0.8853   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.4486    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500   -2.2343    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237   -0.8877    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271   -0.2105   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755   -2.3481   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227    0.8940    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    1.4793    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    1.7900    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    5.3169   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    4.5253   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    4.6543   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.0396   -2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    0.4401   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -3.0156    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -2.0028    3.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -0.7424    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.8347    2.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -4.1930    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -4.3896    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -3.9474    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -4.5162   -2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -5.2128   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -3.9769   -1.7744 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  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  6
 36 37  1  0
 37 38  1  0
 37 39  2  0
  8  3  1  0
 35 12  1  0
 30 15  1  0
 35 31  1  0
 30 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
 12 48  1  6
 13 49  1  1
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  1
 18 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  6
 31 67  1  6
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0       1.248  -1.191   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.597  -2.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.097  -2.341   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       4.566  -1.881   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       3.319  -0.818   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.650  -0.042   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.528   1.493   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.137   2.155   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.086  -0.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.546  -2.067   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.622  -0.965   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.026  -2.493   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.240  -1.545   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.079  -4.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.356  -4.893   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.632  -4.558   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.685  -3.344   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       4.909  -2.013   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       4.149  -3.466   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.115  -4.665   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.702  -4.939   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       3.255  -6.413   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       4.755  -6.063   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.202  -5.289   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       0.702  -5.638   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       1.755  -6.762   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.807  -7.886   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.307  -7.537   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.360  -9.360   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.413 -10.484   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.965 -11.958   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.466 -12.307   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.413 -11.183   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.860  -9.710   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -0.192  -8.585   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.255  -7.112   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.150  -4.165   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.026  -5.217   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.448  -4.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.572  -5.822   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.798  -3.270   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.097  -3.040   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.368  -2.567   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.853  -1.829   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37   42                                             
CONECT    3    2    4    5   19                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   17                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    3   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   37                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   24    2   38   42                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37    2   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0062413
HETATM    1  C1  UNL     1       4.887   0.723   2.634  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.094   0.558   1.389  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.737   0.940   0.194  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.048   1.442   0.227  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.717   1.827  -0.911  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.064   1.709  -2.104  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.795   1.226  -2.156  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.108   0.831  -1.002  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.777   0.336  -1.171  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.279   0.277  -2.358  1.00  0.00           O  
HETATM   11  O2  UNL     1       1.890  -0.115  -0.205  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.615  -0.579  -0.441  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.363   0.543  -0.026  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.107   1.812  -0.636  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.692   0.067  -0.488  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.535  -0.572  -1.722  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.091  -0.969   0.568  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.521  -1.274   0.425  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.523  -0.453   0.717  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.889  -0.948   0.503  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.948  -2.231   0.015  1.00  0.00           O  
HETATM   22  C17 UNL     1      -4.477   0.956   1.254  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.244   1.663   0.681  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.265   1.863   1.617  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.704   2.999   0.211  1.00  0.00           C  
HETATM   26  O6  UNL     1      -4.435   3.804   0.829  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.144   3.212  -1.117  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.169   4.530  -1.840  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.618   2.097  -1.595  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.794   1.040  -0.595  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.169  -2.114   0.473  1.00  0.00           C  
HETATM   32  C25 UNL     1      -0.045  -2.331   1.404  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.292  -1.439   2.540  1.00  0.00           C  
HETATM   34  C27 UNL     1       0.149  -3.817   1.772  1.00  0.00           C  
HETATM   35  C28 UNL     1       0.195  -1.913  -0.032  1.00  0.00           C  
HETATM   36  O7  UNL     1       0.786  -2.990  -0.759  1.00  0.00           O  
HETATM   37  C29 UNL     1       2.142  -3.205  -0.670  1.00  0.00           C  
HETATM   38  C30 UNL     1       2.813  -4.314  -1.435  1.00  0.00           C  
HETATM   39  O8  UNL     1       2.927  -2.520   0.035  1.00  0.00           O  
HETATM   40  H1  UNL     1       4.300   0.461   3.523  1.00  0.00           H  
HETATM   41  H2  UNL     1       5.846   0.171   2.552  1.00  0.00           H  
HETATM   42  H3  UNL     1       5.157   1.811   2.663  1.00  0.00           H  
HETATM   43  H4  UNL     1       3.150   0.182   1.504  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.534   1.521   1.186  1.00  0.00           H  
HETATM   45  H6  UNL     1       7.718   2.214  -0.912  1.00  0.00           H  
HETATM   46  H7  UNL     1       6.543   2.001  -3.051  1.00  0.00           H  
HETATM   47  H8  UNL     1       4.317   1.148  -3.110  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.482  -0.546  -1.580  1.00  0.00           H  
HETATM   49  H10 UNL     1      -0.321   0.603   1.055  1.00  0.00           H  
HETATM   50  H11 UNL     1       0.086   1.782  -1.750  1.00  0.00           H  
HETATM   51  H12 UNL     1      -0.424   2.713  -0.252  1.00  0.00           H  
HETATM   52  H13 UNL     1       1.164   1.974  -0.341  1.00  0.00           H  
HETATM   53  H14 UNL     1      -2.399  -0.885  -2.086  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.966  -0.449   1.539  1.00  0.00           H  
HETATM   55  H16 UNL     1      -3.850  -2.234   0.054  1.00  0.00           H  
HETATM   56  H17 UNL     1      -6.424  -0.888   1.495  1.00  0.00           H  
HETATM   57  H18 UNL     1      -6.427  -0.211  -0.149  1.00  0.00           H  
HETATM   58  H19 UNL     1      -6.576  -2.348  -0.745  1.00  0.00           H  
HETATM   59  H20 UNL     1      -4.323   0.894   2.360  1.00  0.00           H  
HETATM   60  H21 UNL     1      -5.397   1.479   0.995  1.00  0.00           H  
HETATM   61  H22 UNL     1      -2.578   1.790   2.555  1.00  0.00           H  
HETATM   62  H23 UNL     1      -3.071   5.317  -1.082  1.00  0.00           H  
HETATM   63  H24 UNL     1      -2.356   4.525  -2.591  1.00  0.00           H  
HETATM   64  H25 UNL     1      -4.140   4.654  -2.362  1.00  0.00           H  
HETATM   65  H26 UNL     1      -2.147   2.040  -2.575  1.00  0.00           H  
HETATM   66  H27 UNL     1      -3.683   0.440  -0.968  1.00  0.00           H  
HETATM   67  H28 UNL     1      -1.697  -3.016   0.032  1.00  0.00           H  
HETATM   68  H29 UNL     1       0.647  -2.003   3.461  1.00  0.00           H  
HETATM   69  H30 UNL     1       1.134  -0.742   2.349  1.00  0.00           H  
HETATM   70  H31 UNL     1      -0.548  -0.835   2.938  1.00  0.00           H  
HETATM   71  H32 UNL     1      -0.766  -4.193   2.296  1.00  0.00           H  
HETATM   72  H33 UNL     1       0.225  -4.390   0.839  1.00  0.00           H  
HETATM   73  H34 UNL     1       0.987  -3.947   2.459  1.00  0.00           H  
HETATM   74  H35 UNL     1       2.239  -4.516  -2.383  1.00  0.00           H  
HETATM   75  H36 UNL     1       2.951  -5.213  -0.821  1.00  0.00           H  
HETATM   76  H37 UNL     1       3.814  -3.977  -1.774  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43
CONECT    3    4    4    8
CONECT    4    5   44
CONECT    5    6    6   45
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   35   48
CONECT   13   14   15   49
CONECT   14   50   51   52
CONECT   15   16   17   30
CONECT   16   53
CONECT   17   18   31   54
CONECT   18   19   19   55
CONECT   19   20   22
CONECT   20   21   56   57
CONECT   21   58
CONECT   22   23   59   60
CONECT   23   24   25   30
CONECT   24   61
CONECT   25   26   26   27
CONECT   27   28   29   29
CONECT   28   62   63   64
CONECT   29   30   65
CONECT   30   66
CONECT   31   32   35   67
CONECT   32   33   34   35
CONECT   33   68   69   70
CONECT   34   71   72   73
CONECT   35   36
CONECT   36   37
CONECT   37   38   39   39
CONECT   38   74   75   76
END

HMDB0062413
     RDKit          3D
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate
 76 80  0  0  0  0  0  0  0  0999 V2000
    4.8871    0.7232    2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.5579    1.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    0.9396    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    1.4415    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166    1.8273   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.7092   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    1.2258   -2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.8312   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    0.3360   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    0.2774   -2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -0.1155   -0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -0.5792   -0.4408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3634    0.5428   -0.0264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1069    1.8117   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.0672   -0.4883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5349   -0.5718   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -0.9687    0.5684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5205   -1.2740    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234   -0.4534    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886   -0.9484    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484   -2.2306    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    0.9559    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.6626    0.6813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2652    1.8634    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    2.9989    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354    3.8039    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    3.2116   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    4.5304   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    2.0972   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    1.0404   -0.5955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1689   -2.1137    0.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0448   -2.3310    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -1.4394    2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -3.8168    1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -1.9134   -0.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7865   -2.9904   -0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -3.2045   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -4.3138   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -2.5199    0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    0.4611    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    0.1715    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    1.8112    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    0.1816    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    1.5214    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184    2.2139   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    2.0006   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    1.1484   -3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -0.5456   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    0.6033    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    1.7819   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.7130   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    1.9738   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -0.8853   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.4486    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500   -2.2343    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237   -0.8877    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271   -0.2105   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755   -2.3481   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227    0.8940    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    1.4793    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    1.7900    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    5.3169   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    4.5253   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    4.6543   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.0396   -2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    0.4401   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -3.0156    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -2.0028    3.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -0.7424    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.8347    2.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -4.1930    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -4.3896    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -3.9474    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -4.5162   -2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -5.2128   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -3.9769   -1.7744 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  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  6
 36 37  1  0
 37 38  1  0
 37 39  2  0
  8  3  1  0
 35 12  1  0
 30 15  1  0
 35 31  1  0
 30 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
 12 48  1  6
 13 49  1  1
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  1
 18 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  6
 31 67  1  6
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phorbol 12-(2-methylamino)benzoate 13-acetate	ChEBI
Phorbol 12-(2-methylamino)benzoic acid 13-acetic acid	Generator
5,9,11-Trihydroxyprosta-6E,14Z-dien-1-Oic acid	Generator
CCRIS 7233	HMDB

Chemical Formula

C₃₀H₃₇NO₈

Average Molecular Weight

539.625

Monoisotopic Molecular Weight

539.251917155

IUPAC Name

(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoate

Traditional Name

(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoate

CAS Registry Number

80998-07-8

SMILES

[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(OC(=O)C3=CC=CC=C3NC)[C@@]1(OC(C)=O)C2(C)C

InChI Identifier

InChI=1S/C30H37NO8/c1-15-11-22-28(36,24(15)34)13-18(14-32)12-20-23-27(4,5)30(23,39-17(3)33)25(16(2)29(20,22)37)38-26(35)19-9-7-8-10-21(19)31-6/h7-12,16,20,22-23,25,31-32,36-37H,13-14H2,1-6H3/t16-,20+,22-,23-,25-,28-,29-,30-/m1/s1

InChI Key

UPAIGGMQTARRMN-CSSCWBSHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous amide
Tertiary alcohol
Cyclic alcohol
Amino acid or derivatives
Ketone
Carboxylic acid ester
Secondary amine
Carboxylic acid derivative
Primary alcohol
Amine
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

phorbol ester (CHEBI:72442 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062413)

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	0.15 g/l	ALOGPS
LogP	2.78	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.78	ALOGPS
logP	2.28	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.39 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.94 m³·mol⁻¹	ChemAxon
Polarizability	57.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	249.376	30932474
DeepCCS	[M+Na]+	223.164	30932474
AllCCS	[M+H]+	223.9	32859911
AllCCS	[M+H-H2O]+	222.4	32859911
AllCCS	[M+NH4]+	225.2	32859911
AllCCS	[M+Na]+	225.6	32859911
AllCCS	[M-H]-	221.4	32859911
AllCCS	[M+Na-2H]-	223.3	32859911
AllCCS	[M+HCOO]-	225.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	5.74 minutes	32390414
Predicted by Siyang on May 30, 2022	11.6967 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2347.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	170.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	77.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	419.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	432.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	314.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	850.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	364.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1208.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	313.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	330.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	222.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	180.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	72.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate	[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(OC(=O)C3=CC=CC=C3NC)[C@@]1(OC(C)=O)C2(C)C	5741.5	Standard polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate	[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(OC(=O)C3=CC=CC=C3NC)[C@@]1(OC(C)=O)C2(C)C	3873.4	Standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate	[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(OC(=O)C3=CC=CC=C3NC)[C@@]1(OC(C)=O)C2(C)C	3901.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,1TMS,isomer #1	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO[Si](C)(C)C)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	3798.9	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,1TMS,isomer #2	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O[Si](C)(C)C)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	3792.8	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,1TMS,isomer #3	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O[Si](C)(C)C)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	3787.0	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,1TMS,isomer #4	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	3792.7	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TMS,isomer #1	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O[Si](C)(C)C)[C@@H](C=C(CO[Si](C)(C)C)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	3741.7	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TMS,isomer #2	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO[Si](C)(C)C)C[C@]3(O[Si](C)(C)C)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	3737.4	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TMS,isomer #3	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO[Si](C)(C)C)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	3722.4	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TMS,isomer #4	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O[Si](C)(C)C)[C@@H](C=C(CO)C[C@]3(O[Si](C)(C)C)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	3740.5	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TMS,isomer #5	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O[Si](C)(C)C)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	3709.9	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TMS,isomer #6	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C)[C@@H](C)[C@@]3(O[Si](C)(C)C)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	3720.2	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,3TMS,isomer #1	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O[Si](C)(C)C)[C@@H](C=C(CO[Si](C)(C)C)C[C@]3(O[Si](C)(C)C)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	3733.0	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,3TMS,isomer #2	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C)[C@@H](C)[C@@]3(O[Si](C)(C)C)[C@@H](C=C(CO[Si](C)(C)C)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	3697.1	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,3TMS,isomer #3	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO[Si](C)(C)C)C[C@]4(O[Si](C)(C)C)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	3675.0	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,3TMS,isomer #4	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C)[C@@H](C)[C@@]3(O[Si](C)(C)C)[C@@H](C=C(CO)C[C@]4(O[Si](C)(C)C)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	3679.7	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,4TMS,isomer #1	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C)[C@@H](C)[C@@]3(O[Si](C)(C)C)[C@@H](C=C(CO[Si](C)(C)C)C[C@]4(O[Si](C)(C)C)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	3690.4	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,4TMS,isomer #1	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C)[C@@H](C)[C@@]3(O[Si](C)(C)C)[C@@H](C=C(CO[Si](C)(C)C)C[C@]4(O[Si](C)(C)C)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	3702.0	Standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,4TMS,isomer #1	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C)[C@@H](C)[C@@]3(O[Si](C)(C)C)[C@@H](C=C(CO[Si](C)(C)C)C[C@]4(O[Si](C)(C)C)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	4214.1	Standard polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,1TBDMS,isomer #1	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO[Si](C)(C)C(C)(C)C)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	4009.6	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,1TBDMS,isomer #2	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	3999.8	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,1TBDMS,isomer #3	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	4005.1	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,1TBDMS,isomer #4	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	3987.2	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TBDMS,isomer #1	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H](C=C(CO[Si](C)(C)C(C)(C)C)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	4147.7	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TBDMS,isomer #2	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO[Si](C)(C)C(C)(C)C)C[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	4128.1	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TBDMS,isomer #3	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO[Si](C)(C)C(C)(C)C)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	4140.3	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TBDMS,isomer #4	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H](C=C(CO)C[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	4122.5	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TBDMS,isomer #5	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	4112.9	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,2TBDMS,isomer #6	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	4126.4	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,3TBDMS,isomer #1	CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H](C=C(CO[Si](C)(C)C(C)(C)C)C[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	4266.0	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,3TBDMS,isomer #2	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](C=C(CO[Si](C)(C)C(C)(C)C)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	4306.6	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,3TBDMS,isomer #3	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO[Si](C)(C)C(C)(C)C)C[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	4280.1	Semi standard non polar	33892256
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate,3TBDMS,isomer #4	CC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3N(C)[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](C=C(CO)C[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	4276.0	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 - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00c0-2626900000-d5a9a4180ebb9cc1801a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (2 TMS) - 70eV, Positive	splash10-0apl-3203496000-c606d131389096e5cb17	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-13	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 - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 10V, Positive-QTOF	splash10-00ec-0202490000-831cf0690d2cfbb86604	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 20V, Positive-QTOF	splash10-0089-0704890000-74d2d78011faf97c2a14	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 40V, Positive-QTOF	splash10-001i-3924100000-975aa5a4626e28efecaf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 10V, Negative-QTOF	splash10-052r-2300490000-2aa207d114a6433d98a6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 20V, Negative-QTOF	splash10-0a4i-3803950000-2a93220b5f500db55ae4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 40V, Negative-QTOF	splash10-0a4i-5902100000-5cac75cbf7fb4379692a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 10V, Negative-QTOF	splash10-002r-1301690000-4c41b50cfc6ca6ec2a9b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 20V, Negative-QTOF	splash10-0a4i-4900250000-5dbfac858a71ae8c6999	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 40V, Negative-QTOF	splash10-0a4i-1900110000-1f618b9de5ce3919b640	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 10V, Positive-QTOF	splash10-000x-0004790000-1723911e0444774dd0bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 20V, Positive-QTOF	splash10-001l-0302950000-e505a9d8d38274b9e644	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate 40V, Positive-QTOF	splash10-07vi-6903220000-bc10bde3ac8c345d6c4e	2021-09-24	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

Not Available

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

114977

PDB ID

Not Available

ChEBI ID

72442

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate (HMDB0062413)

MOL for HMDB0062413 (5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate)

3D MOL for HMDB0062413 (5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate)

3D SDF for HMDB0062413 (5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate)

3D-SDF for HMDB0062413 (5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate)

PDB for HMDB0062413 (5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate)

3D PDB for HMDB0062413 (5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate)

SMILES for HMDB0062413 (5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate)

INCHI for HMDB0062413 (5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate)

Structure for HMDB0062413 (5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate)

3D Structure for HMDB0062413 (5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra