NP-MRD: Showing NP-Card for 2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene (NP0351942)

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Record Information

Version

2.0

Created at

2025-11-23 18:12:30 UTC

Updated at

2025-12-20 03:39:14 UTC

NP-MRD ID

NP0351942

Natural Product DOI

https://doi.org/10.57994/5015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05302311242D          

 31 34  0  0  1  0            999 V2000
    1.4129    3.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2011    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    5.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    6.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    6.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    7.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    6.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    5.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3509    4.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4524    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0403    3.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4685    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.0396    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 13 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END


  Mrv2104 05302311242D          

 31 34  0  0  1  0            999 V2000
    1.4129    3.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2011    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    5.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    6.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    6.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    7.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    6.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    5.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3509    4.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4524    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0403    3.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4685    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.0396    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 13 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@]1([H])C3=CC(O)=CC(C)=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O/c1-17(2)7-6-8-18(3)25-11-12-26-23-10-9-21-19(4)15-20(28)16-24(21)22(23)13-14-27(25,26)5/h15-18,22-23,25-26,28H,6-14H2,1-5H3/t18-,22+,23-,25-,26+,27-/m1/s1

> <INCHI_KEY>
XCPDFDLHMATRLQ-HJZSRUJPSA-N

> <FORMULA>
C27H42O

> <MOLECULAR_WEIGHT>
382.632

> <EXACT_MASS>
382.323565972

$$$$

HEADER    PROTEIN                                 30-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-23         0                                  
HETATM    1  H   UNK     0       2.637   7.247   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.131   7.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.375   7.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.851   9.352   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.179  10.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.297  11.961   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.803  12.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.734  13.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.240  12.785   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.271  13.929   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.716  11.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.686  10.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.161   8.711   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       0.655   9.032   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       3.668   8.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.144   6.927   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.113   5.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.578   5.306   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.607   6.102   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       0.075   6.263   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       0.837   4.769   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.867   3.624   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.274   4.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.608   1.941   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.942   4.251   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.275   3.481   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.609   4.251   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.943   3.481   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.276   4.251   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.943   1.941   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12    2   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17                                                            
CONECT   19   17    2   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O

Average Mass

382.6320 Da

Monoisotopic Mass

382.32357 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@]1([H])C3=CC(O)=CC(C)=C3CC[C@@]21[H]

InChI Identifier

InChI=1S/C27H42O/c1-17(2)7-6-8-18(3)25-11-12-26-23-10-9-21-19(4)15-20(28)16-24(21)22(23)13-14-27(25,26)5/h15-18,22-23,25-26,28H,6-14H2,1-5H3/t18-,22+,23-,25-,26+,27-/m1/s1

InChI Key

XCPDFDLHMATRLQ-HJZSRUJPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scleronephthya gracillimum		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 2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene (NP0351942)

MOL for NP0351942 (2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene)

3D MOL for NP0351942 (2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene)

3D SDF for NP0351942 (2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene)

3D-SDF for NP0351942 (2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene)

PDB for NP0351942 (2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene)

3D PDB for NP0351942 (2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene)

SMILES for NP0351942 (2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene)

INCHI for NP0351942 (2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene)

Structure for NP0351942 (2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene)

3D Structure for NP0351942 (2-hydroxy-4-methyl-19-norcholesta-1,3,5(10)-triene)