Summary of Study ST002795

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR001743. The data can be accessed directly via it's Project DOI: 10.21228/M8DH7F This work is supported by NIH grant, U2C- DK119886.

See: https://www.metabolomicsworkbench.org/about/howtocite.php

This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.

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Study IDST002795
Study TitleFunctional divergence of CYP76AKs shapes the chemodiversity of abietane-type diterpenoids in genus Salvia
Study SummaryThe genus Salvia L. (Lamiaceae) comprises myriad distinct medicinal herbs, with terpenoids as one of their major active chemical groups. Abietane-type diterpenoids (ATDs), such as tanshinones and carnosic acids, are specific to Salvia and exhibit taxonomic chemical diversity among lineages. To elucidate how ATD chemical diversity evolved, we carried out large-scale metabolic and phylogenetic analyses of 71 Salvia species, combined with enzyme function, ancestral sequence and chemical trait reconstruction, and comparative genomics experiments. This integrated approach showed that the lineage-wide ATD diversities in Salvia were induced by differences in the oxidation of the terpenoid skeleton at C-20, which was caused by the functional divergence of the cytochrome P450 subfamily CYP76AK. These findings present a unique pattern of chemical diversity in plants that was shaped by the loss of enzyme activity and associated catalytic pathways.
Institute
Shanghai University of Traditional Chinese Medicine
Last NameChen
First NameWansheng
AddressNO. 1200 Cailun Road
Emailchenwansheng@shutcm.edu.cn
Phone02151322405
Submit Date2023-07-16
Raw Data AvailableYes
Raw Data File Type(s)mzML
Analysis Type DetailLC-MS
Release Date2023-08-15
Release Version1
Wansheng Chen Wansheng Chen
https://dx.doi.org/10.21228/M8DH7F
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Project:

Project ID:PR001743
Project DOI:doi: 10.21228/M8DH7F
Project Title:Functional divergence of CYP76AKs shapes the chemodiversity of abietane-type diterpenoids in genus Salvia
Project Summary:The genus Salvia L. (Lamiaceae) comprises myriad distinct medicinal herbs, with terpenoids as one of their major active chemical groups. Abietane-type diterpenoids (ATDs), such as tanshinones and carnosic acids, are specific to Salvia and exhibit taxonomic chemical diversity among lineages. To elucidate how ATD chemical diversity evolved, we carried out large-scale metabolic and phylogenetic analyses of 71 Salvia species, combined with enzyme function, ancestral sequence and chemical trait reconstruction, and comparative genomics experiments. This integrated approach showed that the lineage-wide ATD diversities in Salvia were induced by differences in the oxidation of the terpenoid skeleton at C-20, which was caused by the functional divergence of the cytochrome P450 subfamily CYP76AK. These findings present a unique pattern of chemical diversity in plants that was shaped by the loss of enzyme activity and associated catalytic pathways.
Institute:Shanghai University of Traditional Chinese Medicine
Last Name:Chen
First Name:Wansheng
Address:NO. 1200 Cailun Road
Email:chenwansheng@shutcm.edu.cn
Phone:(021)51322405

Subject:

Subject ID:SU002902
Subject Type:Plant
Subject Species:Salvia

Factors:

Subject type: Plant; Subject species: Salvia (Factor headings shown in green)

mb_sample_id local_sample_id Taxon
SA300110Salvia-abrotanoidesSalvia abrotanoides
SA300111Salvia-adenophoraSalvia adenophora
SA300112Salvia-aereaSalvia aerea
SA300113Salvia-amplexicaulisSalvia amplexicaulis
SA300114Salvia-apianaSalvia apiana
SA300115Salvia-arborescensSalvia arborescens
SA300116Salvia-argenteaSalvia argentea
SA300117Salvia-azureaSalvia azurea
SA300118Salvia-bifidocalyxSalvia bifidocalyx
SA300119Salvia-biserrataSalvia biserrata
SA300120Salvia-bowleyana-var-subbipinnataSalvia bowleyana var subbipinnata
SA300121Salvia-bulleyanaSalvia bulleyana
SA300122Salvia-candidissimaSalvia candidissima
SA300123Salvia-canescens-var-daghestanicaSalvia canescens var daghestanica
SA300124Salvia-castaneaSalvia castanea
SA300125Salvia-castanea-f-tomentosaSalvia castanea f tomentosa
SA300126Salvia-caudataSalvia caudata
SA300127Salvia-cavalerieiSalvia cavaleriei
SA300128Salvia-chinensisSalvia chinensis
SA300129Salvia-cinnabarinaSalvia cinnabarina
SA300130Salvia-circinnataSalvia circinnata
SA300131Salvia-coccinea-Summer-Jewel-PinkSalvia coccinea Summer Jewel Pink
SA300132Salvia-coeruleaSalvia coerulea
SA300133Salvia-columbariaeSalvia columbariae
SA300134Salvia-cynicaSalvia cynica
SA300135Salvia-desertaSalvia deserta
SA300136Salvia-digitaloidesSalvia digitaloides
SA300137Salvia-elegansSalvia elegans
SA300138Salvia-farinacea-Fairy-QueenSalvia farinacea Fairy Queen
SA300139Salvia-flava-var-megalanthaSalvia flava var megalantha
SA300140Salvia-hispanicaSalvia hispanica
SA300141Salvia-iodanthaSalvia iodantha
SA300142Salvia-jurisiciiSalvia jurisicii
SA300143Salvia-karwinskiiSalvia karwinskii
SA300144Salvia-leucanthaSalvia leucantha
SA300145Salvia-lyrataSalvia lyrata
SA300146Salvia-madrensisSalvia madrensis
SA300147Salvia-mexicanaSalvia mexicana
SA300148Salvia-miltiorrhizaSalvia miltiorrhiza
SA300149Salvia-miniataSalvia miniata
SA300109Salvia-Mystic-Spires-BlueSalvia Mystic Spires Blue
SA300150Salvia-namaensisSalvia namaensis
SA300151Salvia-nutansSalvia nutans
SA300152Salvia-officinalisSalvia officinalis
SA300153Salvia-officinalis-subsp-lavandulifoliaSalvia officinalis subsp lavandulifolia
SA300154Salvia-pachyphyllaSalvia pachyphylla
SA300155Salvia-plebeiaSalvia plebeia
SA300156Salvia-pratensisSalvia pratensis
SA300157Salvia-prionitisSalvia prionitis
SA300158Salvia-przewalskiiSalvia przewalskii
SA300159Salvia-recognitaSalvia recognita
SA300160Salvia-roborowskiiSalvia roborowskii
SA300161Salvia-roemerianaSalvia roemeriana
SA300162Salvia-roscidaSalvia roscida
SA300163Salvia-rosmarinusSalvia rosmarinus
SA300164Salvia-ryparaSalvia rypara
SA300165Salvia-sclareaSalvia sclarea
SA300166Salvia-sclarea-var-turkestanica-Vatican-PinkSalvia sclarea var turkestanica Vatican Pink
SA300167Salvia-semiatrataSalvia semiatrata
SA300168Salvia-splendensSalvia splendens
SA300169Salvia-subpalmatinervisSalvia subpalmatinervis
SA300170Salvia-tiliifoliaSalvia tiliifolia
SA300171Salvia-tricuspisSalvia tricuspis
SA300172Salvia-trijugaSalvia trijuga
SA300173Salvia-tubiferaSalvia tubifera
SA300174Salvia-uliginosaSalvia uliginosa
SA300175Salvia-uricaSalvia urica
SA300176Salvia-verticillataSalvia verticillata
SA300177Salvia-viridisSalvia viridis
SA300178Salvia-wagnerianaSalvia wagneriana
SA300179Salvia-yunnanensisSalvia yunnanensis
Showing results 1 to 71 of 71

Collection:

Collection ID:CO002895
Collection Summary:Samples were collected from live mature plants and separated into root and leaf samples, with 3 biological replicates. Then samples were frozen in liquid nitrogen. The 2 parts of each plant were crushed into homogeneous powders respectively. In total, 71 species from three major distribution centers for this genus representing 8 out of the 11 recognized subclades of Salvia were sampled. To obtain sufficient materials for both chemical analyses, samples were collected at the vegetative or flowering stages.
Sample Type:Plant

Treatment:

Treatment ID:TR002911
Treatment Summary:No treatment, just species difference. In total, 71 species from three major distribution centers for this genus representing 8 out of the 11 recognized subclades of Salvia were sampled.

Sample Preparation:

Sampleprep ID:SP002908
Sampleprep Summary:All samples were ground into a fine powder, and 10 mg prepared powder was extracted with 1 mL of 70% methanol (v/v) containing warfarin (5 μg/mL) as the internal reference for 1 h in an ultrasonic bath (53 kHz, 350 W) at 4 °C. After centrifuging at 12,000 g at 4 °C for 30 min, the supernatant was used for UHPLC-QTOF-MS analysis.

Combined analysis:

Analysis ID AN004547
Analysis type MS
Chromatography type Reversed phase
Chromatography system Waters Acquity
Column Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
MS Type ESI
MS instrument type QTOF
MS instrument name Waters Xevo-G2-XS
Ion Mode UNSPECIFIED
Units Normalized peak height

Chromatography:

Chromatography ID:CH003416
Instrument Name:Waters Acquity
Column Name:Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
Column Temperature:40 °C
Flow Gradient:The elution gradients were 98–80% A over 0–7 min, 80–78% A over 7–11 min, 78–40% A over 11–20 min, 40–35% A over 20–25 min, 25–28 min at 35% A, 35–5% A over 28–30 min, 30–33 min at 5% A, and final re-equilibration at 98% A for 5 min.
Flow Rate:0.40 mL/min
Solvent A:100% water; 0.1% formic acid
Solvent B:100% acetonitrile; 0.1% formic acid
Chromatography Type:Reversed phase

MS:

MS ID:MS004294
Analysis ID:AN004547
Instrument Name:Waters Xevo-G2-XS
Instrument Type:QTOF
MS Type:ESI
MS Comments:MS-DIAL v4.60 software. The data in the results table represent the average values for roots and leaves. Positive and negative ion-mode data were combined in the results table
Ion Mode:UNSPECIFIED
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