NP-MRD: Showing NP-Card for Serrat-14-en-3a,21a,24-triol (NP0354074)

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Record Information

Version

2.0

Created at

2026-06-15 23:58:50 UTC

Updated at

2026-07-08 03:38:16 UTC

NP-MRD ID

NP0354074

Natural Product DOI

https://doi.org/10.57994/8643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Serrat-14-en-3a,21a,24-triol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042323042D          

 37 41  0  0  1  0            999 V2000
    4.0131    3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    2.7278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2227    2.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0391    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    1.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9027    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    2.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0252    2.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    2.4846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7801    2.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    2.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3991    2.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    2.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7922    3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    3.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    3.2141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1776    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762    1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062    2.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    2.4098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1136    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738    1.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946    3.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9829    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    3.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9  6  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  3 29  1  6  0  0  0
  3 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  6  0  0  0
 30 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
M  END


  Mrv2104 01042323042D          

 37 41  0  0  1  0            999 V2000
    4.0131    3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    2.7278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2227    2.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0391    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    1.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9027    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    2.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0252    2.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    2.4846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7801    2.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    2.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3991    2.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    2.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7922    3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    3.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    3.2141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1776    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762    1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062    2.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    2.4098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1136    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738    1.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946    3.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9829    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    3.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9  6  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  3 29  1  6  0  0  0
  3 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  6  0  0  0
 30 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0354074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@](C)(CC[C@]4([H])[C@](C)(CO)[C@H](O)CC[C@@]34C)CC1=CC[C@]1([H])C(C)(C)[C@H](O)CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24-,25-,27-,28+,29+,30+/m1/s1

> <INCHI_KEY>
VYUNCIDAMBNEFU-LAAISLQOSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

$$$$

HEADER    PROTEIN                                 04-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-23         0                                  
HETATM    1  C   UNK     0       7.491   6.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.620   5.092   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.749   4.044   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.406   2.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.935   2.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.806   3.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.418   2.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.576   1.614   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.148   4.638   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       5.647   4.295   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       6.188   5.842   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.648   5.842   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.688   4.638   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       5.190   4.295   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       4.031   3.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.902   2.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.430   2.543   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.088   4.044   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       0.745   5.546   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       2.217   5.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.345   6.139   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.874   6.593   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.402   7.047   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.727   6.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.198   6.454   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.384   4.498   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.872   4.103   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.889   3.043   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      10.092   5.546   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      11.221   4.498   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.412   2.970   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.831   2.372   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.759   4.422   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.563   6.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.035   6.454   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.434   7.047   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.963   6.593   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9   37                                             
CONECT    3    2    4   29   30                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6   15                                                       
CONECT    8    6                                                            
CONECT    9    6    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   20                                             
CONECT   14   13                                                            
CONECT   15   13    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   26                                             
CONECT   19   18                                                            
CONECT   20   18   13   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    3                                                            
CONECT   30    3   31   33   34                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36    2                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Mass

458.7270 Da

Monoisotopic Mass

458.37600 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3([H])[C@](C)(CC[C@]4([H])[C@](C)(CO)[C@H](O)CC[C@@]34C)CC1=CC[C@]1([H])C(C)(C)[C@H](O)CC[C@@]21C

InChI Identifier

InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24-,25-,27-,28+,29+,30+/m1/s1

InChI Key

VYUNCIDAMBNEFU-LAAISLQOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	Not Available	University of Basel	Tamara Balsiger	2026-05-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C5D5N, experimental)	Not Available	University of Basel	Tamara Balsiger	2026-05-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)	Not Available	University of Basel	Tamara Balsiger	2026-05-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	Not Available	University of Basel	Tamara Balsiger	2026-05-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	Not Available	University of Basel	Tamara Balsiger	2026-05-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	Not Available	University of Basel	Tamara Balsiger	2026-05-21	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Huperzia serrata		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Showing NP-Card for Serrat-14-en-3a,21a,24-triol (NP0354074)

MOL for NP0354074 (Serrat-14-en-3a,21a,24-triol)

3D MOL for NP0354074 (Serrat-14-en-3a,21a,24-triol)

3D SDF for NP0354074 (Serrat-14-en-3a,21a,24-triol)

3D-SDF for NP0354074 (Serrat-14-en-3a,21a,24-triol)

PDB for NP0354074 (Serrat-14-en-3a,21a,24-triol)

3D PDB for NP0354074 (Serrat-14-en-3a,21a,24-triol)

SMILES for NP0354074 (Serrat-14-en-3a,21a,24-triol)

INCHI for NP0354074 (Serrat-14-en-3a,21a,24-triol)

Structure for NP0354074 (Serrat-14-en-3a,21a,24-triol)

3D Structure for NP0354074 (Serrat-14-en-3a,21a,24-triol)