Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44431
Common Name:	Spirolide B
Systematic Name:	5-{9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl}-3-methyloxolan-2-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	693.4605 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C42H63NO7
InChIKey:	OAUJUGKOYSWZJH-NHFJDJAPSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azepines
ClassyFire subclass:	Azepines
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C1CCCC2=NCC(C)CCC32CCC(=C(C)C3/C=C(C)/C(CC2C(C)CC3(CCC4(C(C)(CCC(C1)O4)O)O3)O2)O)C1CC(C)C(=O)O1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10532690
HMDB ID:	HMDB0030492
Chemspider ID:	10208360
NP-MRD ID(NMR):	NP0025397
Marine Natural Products DB:	CMNPD7865
Plant Metabolite Hub(Pmhub):	MS000193416

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.