NP-MRD: Showing NP-Card for Dichrocephnoid C (NP0331427)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-12-25 08:10:57 UTC

Updated at

2024-04-19 09:40:42 UTC

NP-MRD ID

NP0331427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dichrocephnoid C

Description

It was first documented in 2023 (PMID: 37079948). Based on a literature review a significant number of articles have been published on Dichrocephnoid C (PMID: 37079871) (PMID: 37079939) (PMID: 37079931) (PMID: 37079927) (PMID: 37079919) (PMID: 37079914).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312252209102D          

 23 24  0  0  1  0            999 V2000
   -4.6788    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    2.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1485    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    3.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431    3.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913    2.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    3.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5842    1.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    1.3137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    2.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    0.6817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0198   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.6002    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  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 12 19  1  6  0  0  0
 12 20  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
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC=C(C(O)=O)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-12-8-10-18(3)13(16(20)21)6-5-7-14(18)17(12,2)11-9-15(19)22-4/h6,12,14H,5,7-11H2,1-4H3,(H,20,21)/t12-,14-,17+,18+/m1/s1

> <INCHI_KEY>
GSLMOMKGLYREKI-NMVRNDPTSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.418

> <EXACT_MASS>
308.198759382

$$$$

HEADER    PROTEIN                                 25-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-DEC-22         0                                  
HETATM    1  C   UNK     0      -8.734   4.434   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.217   4.167   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.744   5.614   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.260   5.881   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.787   7.329   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0     -10.250   4.702   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.754   6.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.237   6.526   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.711   5.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.701   3.899   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -6.690   2.720   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      -5.174   2.452   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.840   3.222   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.506   2.452   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.173   3.222   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.161   2.452   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.495   3.222   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.173   4.762   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.184   1.273   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.164   1.273   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.637  -0.175   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.680   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.207   2.987   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   23                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13   19   20                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   12                                                            
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    2                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈O₄

Average Mass

308.4180 Da

Monoisotopic Mass

308.19876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC=C(C(O)=O)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(=O)OC

InChI Identifier

InChI=1S/C18H28O4/c1-12-8-10-18(3)13(16(20)21)6-5-7-14(18)17(12,2)11-9-15(19)22-4/h6,12,14H,5,7-11H2,1-4H3,(H,20,21)/t12-,14-,17+,18+/m1/s1

InChI Key

GSLMOMKGLYREKI-NMVRNDPTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)	wuaizhi@gzucm.edu.cn	Not Available	Not Available	2022-12-25	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wuaizhi@gzucm.edu.cn	Not Available	Not Available	2022-12-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

132557127

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mougey EB, Judy WC, Venkatesh RD, Berg E, Lee JA, Rosen JM, Li BUK, Koster A, Maiden K, Gao Z, Franciosi JP: Equity and Inclusion in Pediatric Gastroenterology Telehealth: A Study of Demographic, Socioeconomic and Digital Disparities. J Pediatr Gastroenterol Nutr. 2023 Apr 21. doi: 10.1097/MPG.0000000000003797. [PubMed:37079871 ]
Tabata F, Wada Y, Shibasaki T, Kawakami S, Inubashiri M, Hosaka M, Noshiro K, Umazume T, Miyaji K: A lower ratio of reduced to total albumin in serum is associated with protein nutritional status of pregnant women in Japan. Nutr Res. 2023 Jun;114:1-12. doi: 10.1016/j.nutres.2023.03.006. Epub 2023 Mar 23. [PubMed:37079948 ]
Ryu H, Kim YH: Measuring the quantity of harmful volatile organic compounds inhaled through masks. Ecotoxicol Environ Saf. 2023 May;256:114915. doi: 10.1016/j.ecoenv.2023.114915. Epub 2023 Apr 18. [PubMed:37079939 ]
Ajorio ACFB, Rhodes VP, Rodrigues AP, Diniz VA, Conceicao GMSD, Forsythe SJ, da Silva IB, Brandao MLL: Establishment of certified reference material for the potency assay in yellow fever vaccine quality control, in accordance with International Standards Organization guidance. J Pharm Biomed Anal. 2023 Jun 15;230:115395. doi: 10.1016/j.jpba.2023.115395. Epub 2023 Apr 14. [PubMed:37079931 ]
Marcotte-Chenard A, Marechal R, Ghachem A, Cohen A, Riesco E: Achievement of the ABC goal among Canadians with type 2 diabetes and the influence of physical activity: data from the Canadian Health Measures Survey. Appl Physiol Nutr Metab. 2023 Sep 1;48(9):657-667. doi: 10.1139/apnm-2022-0395. Epub 2023 Apr 20. [PubMed:37079927 ]
Kang S, Cho BH: Effects of an Acidic Environment on the Strength and Chemical Changes of Resin-based Composites. Oper Dent. 2023 Jul 1;48(4):E81-E94. doi: 10.2341/22-031-L. [PubMed:37079919 ]
Guo T, Xu X, Liu C, Wang Y, Lei Y, Fang B, Shi L, Liu H, Hota MK, Al-Jawhari HA, Zhang X, Alshareef HN: Large-Area Metal-Semiconductor Heterojunctions Realized via MXene-Induced Two-Dimensional Surface Polarization. ACS Nano. 2023 May 9;17(9):8324-8332. doi: 10.1021/acsnano.2c12684. Epub 2023 Apr 20. [PubMed:37079914 ]
Horwitz MA, Durr AB, Afratis K, Chen Z, Soika J, Christensen KE, Fushimi M, Paton RS, Gouverneur V: Regiodivergent Nucleophilic Fluorination under Hydrogen Bonding Catalysis: A Computational and Experimental Study. J Am Chem Soc. 2023 May 3;145(17):9708-9717. doi: 10.1021/jacs.3c01303. Epub 2023 Apr 20. [PubMed:37079853 ]
Sassenrath C, Keller J, Stockle D, Kesberg R, Nielsen YA, Pfattheicher S: I like it because it hurts you: On the association of everyday sadism, sadistic pleasure, and victim blaming. J Pers Soc Psychol. 2023 Apr 20. doi: 10.1037/pspp0000464. [PubMed:37079847 ]
Raettig T, Huestegge L: Explaining dual-action benefits: Inhibitory control and redundancy gains as complementary mechanisms. J Exp Psychol Learn Mem Cogn. 2023 Apr 20. doi: 10.1037/xlm0001231. [PubMed:37079846 ]
Kreiner H, Gamliel E: The effect of speed-accuracy trade-off on attribute-framing bias. J Exp Psychol Learn Mem Cogn. 2023 Jun;49(6):926-940. doi: 10.1037/xlm0001209. Epub 2023 Apr 20. [PubMed:37079845 ]
Ip MHK, Papafragou A: The pragmatics of foreign accents: The social costs and benefits of being a non-native speaker. J Exp Psychol Learn Mem Cogn. 2023 Sep;49(9):1505-1521. doi: 10.1037/xlm0001197. Epub 2023 Apr 20. [PubMed:37079844 ]
Strickland L, Bowden V, Loft S: Prospective memory decision control: A computational model of context effects on prospective memory. J Exp Psychol Learn Mem Cogn. 2024 Jan;50(1):89-108. doi: 10.1037/xlm0001242. Epub 2023 Apr 20. [PubMed:37079843 ]
Ravi M, Mekawi Y, Blevins EJ, Michopoulos V, Stevens J, Carter S, Powers A: Intersections of oppression: Examining the interactive effect of racial discrimination and neighborhood poverty on PTSD symptoms in Black women. J Psychopathol Clin Sci. 2023 Jul;132(5):567-576. doi: 10.1037/abn0000818. Epub 2023 Apr 20. [PubMed:37079842 ]
Moran EK, Prevost C, Culbreth AJ, Barch DM: Effort-cost decision-making in psychotic and mood disorders. J Psychopathol Clin Sci. 2023 May;132(4):490-498. doi: 10.1037/abn0000822. Epub 2023 Apr 20. [PubMed:37079841 ]

Showing NP-Card for Dichrocephnoid C (NP0331427)

MOL for NP0331427 (Dichrocephnoid C)

3D MOL for NP0331427 (Dichrocephnoid C)

3D SDF for NP0331427 (Dichrocephnoid C)

3D-SDF for NP0331427 (Dichrocephnoid C)

PDB for NP0331427 (Dichrocephnoid C)

3D PDB for NP0331427 (Dichrocephnoid C)

SMILES for NP0331427 (Dichrocephnoid C)

INCHI for NP0331427 (Dichrocephnoid C)

Structure for NP0331427 (Dichrocephnoid C)

3D Structure for NP0331427 (Dichrocephnoid C)