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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:32:53 UTC

Update Date

2021-09-24 03:32:53 UTC

HMDB ID

HMDB0303648

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pelanin

Description

estradiol valerate, also known as 17 beta estradiol or estradiol 17 beta, belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review a significant number of articles have been published on estradiol valerate.

Structure

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


  Mrv0541 08221314162D          

 30 33  0  0  1  0            999 V2000
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -2.6857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2774   -3.4704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4704   -3.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1647   -3.3644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   -3.0288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7602   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -4.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -1.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062   -4.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978   -4.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -3.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22  5  1  0  0  0  0
 23  2  1  6  0  0  0
 23 13  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25 22  2  0  0  0  0
 21 26  1  6  0  0  0
 26 22  1  0  0  0  0
 18 27  1  1  0  0  0
 19 28  1  6  0  0  0
 20 29  1  1  0  0  0
 21 30  1  1  0  0  0
M  END

HMDB0303648
     RDKit          3D
Pelanin
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.0713   -0.9804   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -0.8888    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -1.1200    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -0.1271    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -0.4707    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.4375    2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.3063    1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.0863    1.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8737    1.3648    2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    1.8778    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    0.6626    1.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0798    0.8061    0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1485    1.8160    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    1.9570   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731    0.6107   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6139    0.5053   -1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -0.7028   -2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -0.7744   -3.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -1.8793   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -1.7781   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565   -0.5641   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -0.5917    0.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5458   -1.4291   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.3755    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.0193    0.5651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6054    0.8211   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.0850   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853   -1.9061   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -0.9229   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722   -1.6931    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5704    0.1146    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973   -1.0408    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -2.1360    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    0.9081    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -0.1350   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.7791    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    2.1300    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    1.1072    3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    2.7221    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    2.2415    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.0364    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.0849   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.7534    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.4066    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    2.2577   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471    2.7069   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916    1.4443   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7449    0.0982   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -2.8394   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -2.7162   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.0049    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -2.4885   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -1.1636   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -1.9741    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -1.8172   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    0.3218   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    0.7914   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.8847   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25  8  1  0
 25 11  1  0
 22 12  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  6
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  1
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END


  Mrv0541 08221314162D          

 30 33  0  0  1  0            999 V2000
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -2.6857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2774   -3.4704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4704   -3.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1647   -3.3644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   -3.0288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7602   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -4.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -1.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062   -4.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978   -4.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -3.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22  5  1  0  0  0  0
 23  2  1  6  0  0  0
 23 13  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25 22  2  0  0  0  0
 21 26  1  6  0  0  0
 26 22  1  0  0  0  0
 18 27  1  1  0  0  0
 19 28  1  6  0  0  0
 20 29  1  1  0  0  0
 21 30  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303648

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1

> <INCHI_KEY>
RSEPBGGWRJCQGY-RBRWEJTLSA-N

> <FORMULA>
C23H32O3

> <MOLECULAR_WEIGHT>
356.4984

> <EXACT_MASS>
356.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.77815424038552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl pentanoate

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.776299915666668

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060684990943

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448288518230446

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
102.88509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estradiol valerate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303648
     RDKit          3D
Pelanin
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.0713   -0.9804   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -0.8888    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -1.1200    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -0.1271    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -0.4707    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.4375    2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.3063    1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.0863    1.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8737    1.3648    2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    1.8778    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    0.6626    1.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0798    0.8061    0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1485    1.8160    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    1.9570   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731    0.6107   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6139    0.5053   -1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -0.7028   -2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -0.7744   -3.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -1.8793   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -1.7781   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565   -0.5641   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -0.5917    0.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5458   -1.4291   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.3755    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.0193    0.5651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6054    0.8211   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.0850   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853   -1.9061   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -0.9229   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722   -1.6931    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5704    0.1146    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973   -1.0408    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -2.1360    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    0.9081    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -0.1350   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.7791    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    2.1300    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    1.1072    3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    2.7221    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    2.2415    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.0364    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.0849   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.7534    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.4066    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    2.2577   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471    2.7069   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916    1.4443   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7449    0.0982   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -2.8394   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -2.7162   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.0049    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -2.4885   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -1.1636   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -1.9741    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -1.8172   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    0.3218   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    0.7914   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.8847   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25  8  1  0
 25 11  1  0
 22 12  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  6
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  1
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 22-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4   22                                                       
CONECT    6    8   15                                                       
CONECT    7    9   16                                                       
CONECT    8    6   19                                                       
CONECT    9    7   17                                                       
CONECT   10   11   20                                                       
CONECT   11   10   21                                                       
CONECT   12   13   18                                                       
CONECT   13   12   23                                                       
CONECT   14   15   16                                                       
CONECT   15    6   14   17                                                  
CONECT   16    7   14   24                                                  
CONECT   17    9   15   18                                                  
CONECT   18   12   17   19   27                                             
CONECT   19    8   18   20   28                                             
CONECT   20   10   19   23   29                                             
CONECT   21   11   23   26   30                                             
CONECT   22    5   25   26                                                  
CONECT   23    2   13   20   21                                             
CONECT   24   16                                                            
CONECT   25   22                                                            
CONECT   26   21   22                                                       
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0303648
HETATM    1  C1  UNL     1       7.071  -0.980  -1.225  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.195  -0.889   0.281  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.863  -1.120   0.934  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.823  -0.127   0.520  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.558  -0.471   1.237  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.475  -1.438   2.027  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.454   0.306   1.015  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.187   0.086   1.636  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.874   1.365   2.424  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.450   1.878   1.843  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.040   0.663   1.275  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.080   0.806   0.243  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.148   1.816   0.540  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.959   1.957  -0.748  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.473   0.611  -1.136  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.614   0.505  -1.905  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.149  -0.703  -2.303  1.00  0.00           C  
HETATM   18  O3  UNL     1      -7.301  -0.774  -3.077  1.00  0.00           O  
HETATM   19  C16 UNL     1      -5.532  -1.879  -1.927  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.395  -1.778  -1.162  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.857  -0.564  -0.761  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.648  -0.592   0.049  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.546  -1.429  -0.556  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.276  -1.376   0.201  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.163   0.019   0.565  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.605   0.821  -0.617  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.460  -0.085  -1.532  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.585  -1.906  -1.554  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.082  -0.923  -1.679  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.872  -1.693   0.602  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.570   0.115   0.535  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.997  -1.041   2.023  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.500  -2.136   0.687  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.155   0.908   0.777  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.639  -0.135  -0.567  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.205  -0.779   2.311  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.637   2.130   2.297  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.689   1.107   3.496  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.306   2.722   1.178  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.092   2.242   2.692  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.317  -0.036   2.086  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.634   1.085  -0.756  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.672   2.753   0.819  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.796   1.407   1.335  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.250   2.258  -1.566  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.747   2.707  -0.669  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.092   1.444  -2.194  1.00  0.00           H  
HETATM   48  H22 UNL     1      -7.745   0.098  -3.347  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.947  -2.839  -2.237  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.924  -2.716  -0.876  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.856  -1.005   1.068  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.912  -2.488  -0.546  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.375  -1.164  -1.602  1.00  0.00           H  
HETATM   54  H28 UNL     1      -0.284  -1.974   1.146  1.00  0.00           H  
HETATM   55  H29 UNL     1       0.530  -1.817  -0.424  1.00  0.00           H  
HETATM   56  H30 UNL     1       0.189   0.322  -1.534  1.00  0.00           H  
HETATM   57  H31 UNL     1       1.715   0.791  -0.766  1.00  0.00           H  
HETATM   58  H32 UNL     1       0.323   1.885  -0.574  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   25   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   25   41
CONECT   12   13   22   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   16   21
CONECT   16   17   47
CONECT   17   18   19   19
CONECT   18   48
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22
CONECT   22   23   51
CONECT   23   24   52   53
CONECT   24   25   54   55
CONECT   25   26
CONECT   26   56   57   58
END

HMDB0303648
     RDKit          3D
Pelanin
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.0713   -0.9804   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -0.8888    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -1.1200    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -0.1271    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -0.4707    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.4375    2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.3063    1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.0863    1.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8737    1.3648    2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    1.8778    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    0.6626    1.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0798    0.8061    0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1485    1.8160    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    1.9570   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731    0.6107   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6139    0.5053   -1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -0.7028   -2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -0.7744   -3.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -1.8793   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -1.7781   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565   -0.5641   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -0.5917    0.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5458   -1.4291   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.3755    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.0193    0.5651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6054    0.8211   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.0850   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853   -1.9061   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -0.9229   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722   -1.6931    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5704    0.1146    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973   -1.0408    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -2.1360    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    0.9081    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -0.1350   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.7791    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    2.1300    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    1.1072    3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    2.7221    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    2.2415    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.0364    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.0849   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.7534    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.4066    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    2.2577   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471    2.7069   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916    1.4443   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7449    0.0982   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -2.8394   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -2.7162   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.0049    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -2.4885   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -1.1636   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -1.9741    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -1.8172   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    0.3218   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    0.7914   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.8847   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25  8  1  0
 25 11  1  0
 22 12  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  6
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  1
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deladumone	Kegg
Estradiol valeric acid	Generator
17 beta Estradiol	MeSH
17 beta Oestradiol	MeSH
17 beta-Estradiol	MeSH
17 beta-Oestradiol	MeSH
Aerodiol	MeSH
Delestrogen	MeSH
Estrace	MeSH
Estraderm TTS	MeSH
Estradiol	MeSH
Estradiol 17 alpha	MeSH
Estradiol 17 beta	MeSH
Estradiol 17beta	MeSH
Estradiol anhydrous	MeSH
Estradiol hemihydrate	MeSH
Estradiol hemihydrate, (17 alpha)-isomer	MeSH
Estradiol monohydrate	MeSH
Estradiol, (+-)-isomer	MeSH
Estradiol, (-)-isomer	MeSH
Estradiol, (16 alpha,17 alpha)-isomer	MeSH
Estradiol, (16 alpha,17 beta)-isomer	MeSH
Estradiol, (17-alpha)-isomer	MeSH
Estradiol, (8 alpha,17 beta)-(+-)-isomer	MeSH
Estradiol, (8 alpha,17 beta)-isomer	MeSH
Estradiol, (9 beta,17 alpha)-isomer	MeSH
Estradiol, (9 beta,17 beta)-isomer	MeSH
Estradiol, monosodium salt	MeSH
Estradiol, sodium salt	MeSH
Estradiol-17 alpha	MeSH
Estradiol-17 beta	MeSH
Estradiol-17beta	MeSH
Oestradiol	MeSH
Ovocyclin	MeSH
Progynon depot	MeSH
Progynon-depot	MeSH
Progynova	MeSH
Vivelle	MeSH
Estradiol valeriante	MeSH
Estradiol valerate	MeSH

Chemical Formula

C₂₃H₃₂O₃

Average Molecular Weight

356.4984

Monoisotopic Molecular Weight

356.23514489

IUPAC Name

(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl pentanoate

Traditional Name

estradiol valerate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)CCCC

InChI Identifier

InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1

InChI Key

RSEPBGGWRJCQGY-RBRWEJTLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Estrogen-skeleton
3-hydroxysteroid
Estrane-skeleton
Hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

steroid ester (CHEBI:31561 )
C18 steroids (estrogens) and derivatives (C12859 )
C18 steroids (estrogens) and derivatives (LMST02010039 )

Ontology

Not Available

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.28	ALOGPS
logP	5.78	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	10.33	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.89 m³·mol⁻¹	ChemAxon
Polarizability	42.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
AllCCS	[M+H]+	191.73	32859911
AllCCS	[M+H-H2O]+	189.313	32859911
AllCCS	[M+Na]+	194.591	32859911
AllCCS	[M+NH4]+	193.955	32859911
AllCCS	[M-H]-	189.689	32859911
AllCCS	[M+Na-2H]-	190.246	32859911
AllCCS	[M+HCOO]-	191.006	32859911
DeepCCS	[M-2H]-	223.1	30932474
DeepCCS	[M+Na]+	197.211	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 10V, Positive-QTOF	splash10-0a4i-5069000000-24647f7141c5450c4d38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 20V, Positive-QTOF	splash10-0abi-8391000000-ad0c0ec5e93cf7cd6d07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 40V, Positive-QTOF	splash10-0006-7590000000-a4bfe69c72e844e308a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 10V, Negative-QTOF	splash10-0a4i-1049000000-0259e8a7713acb09f487	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 20V, Negative-QTOF	splash10-05fr-3193000000-b5d089985c446d5c4471	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 40V, Negative-QTOF	splash10-006x-3090000000-c03f9df3e3e289d55ad0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 10V, Negative-QTOF	splash10-0a4i-0009000000-509ad57cf5b8f4f2db08	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 20V, Negative-QTOF	splash10-0a4i-2039000000-b1558e74a8c3dddd2dc7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 40V, Negative-QTOF	splash10-014i-9211000000-f705a55b0b78bbed6ead	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 10V, Positive-QTOF	splash10-0a4i-0039000000-bf08318328d5509c8e6e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 20V, Positive-QTOF	splash10-0a4i-3394000000-87a7a99992d0aa5c8a69	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelanin 40V, Positive-QTOF	splash10-052r-5910000000-47b47547aa27f2306d01	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBSALT000068

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017303

KNApSAcK ID

Not Available

Chemspider ID

13194

KEGG Compound ID

C12859

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13791

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 Pelanin (HMDB0303648)

MOL for HMDB0303648 (Pelanin)

3D MOL for HMDB0303648 (Pelanin)

3D SDF for HMDB0303648 (Pelanin)

3D-SDF for HMDB0303648 (Pelanin)

PDB for HMDB0303648 (Pelanin)

3D PDB for HMDB0303648 (Pelanin)

SMILES for HMDB0303648 (Pelanin)

INCHI for HMDB0303648 (Pelanin)

Structure for HMDB0303648 (Pelanin)

3D Structure for HMDB0303648 (Pelanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra